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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

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Diss Factsheets

Reference substances

Reference substances

IUPAC name:
Potassium [(4-{2-[(5-chloro-2-methoxybenzoyl)amino]ethyl}phenyl)sulfonyl](cyclohexylamino)carbonyl]azanide

Inventory

CAS number:
52169-36-5
Synonyms
Names:
Identifier:
IUPAC name
5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide;potassium
Identifier:
other: Molecular formula
C23H28ClN3O5S.K
Identifier:
other: SMILES notation
COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3.[K]
Identifier:
other: SMILES notation
Clc1cc(c(OC)cc1)C(=O)NCCc2ccc(cc2)S(=O)(=O)N\C(=N/C3CCCCC3)[K-][O-]
Identifier:
other: InChl
InChI=1S/C23H27ClN3O4S.K.O/c1-31-22-12-9-18(24)15-21(22)23(28)25-14-13-17-7-10-20(11-8-17)32(29,30)27-16-26-19-5-3-2-4-6-19;;/h7-12,15,19H,2-6,13-14H2,1H3,(H,25,28)(H,26,27);;/q;2*-1
Identifier:
other: InChl
InChI=1S/C23H28ClN3O5S.K/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18;/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29);
Identifier:
other:
RID-6

Molecular and structural information

Molecular formula:
C23H27ClKN3O5S
Molecular weight:
ca. 532.1
SMILES notation:
[K+].O=C(NC1CCCCC1)[N-]S(=O)(=O)c3ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc3
InChl:
InChI=1S/C23H28ClN3O5S.K/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18;/h7-12,15,18H,2-6,13-14H2,1H3,(H3,25,26,27,28,29);/q;+1/p-1
Structural formula:
Chemical structure

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