1-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid

C13H16ClNO4S — CID 875007

IUPAC1-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C13H16ClNO4S/c14-10-4-6-11(7-5-10)20(18,19)15-13(12(16)17)8-2-1-3-9-13/h4-7,15H,1-3,8-9H2,(H,16,17)
InChIKeyPCSNDUHMIZCBDH-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.41
Rot. Bonds4

About 1-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid

1-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid (PubChem CID 875007) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
PubChem CID875007
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name1-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C13H16ClNO4S/c14-10-4-6-11(7-5-10)20(18,19)15-13(12(16)17)8-2-1-3-9-13/h4-7,15H,1-3,8-9H2,(H,16,17)
InChIKeyPCSNDUHMIZCBDH-UHFFFAOYSA-N
XLogP2.41
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1r,4r)-4-[(4-Chlorobenzenesulfonamido)methyl]cyclohexane-1-carboxylic acid
CID 773542
1-{[(4-Methylphenyl)sulfonyl]amino}cyclohexanecarboxylic acid
CID 874931
3-[3-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 10546960
6-{[(4-Chlorophenyl)sulfonyl]amino}hexanoic acid
CID 1965826
2-{[(4-Chlorophenyl)sulfonyl]amino}-3-phenylpropanoic acid
CID 2765042
3-(4-Chlorophenyl)-2-{[(4-methylphenyl)sulfonyl]amino}propanoic acid
CID 2766962
1-{[(3-Chloro-4-fluorophenyl)sulfonyl]amino}cyclohexanecarboxylic acid
CID 972893
(S)-2-(4-chlorophenylsulfonamido)-2-phenylacetic acid
CID 737241
3-(4-Chlorophenyl)-2-{[(4-chlorophenyl)sulfonyl]amino}propanoic acid
CID 2766948
3-(4-Chlorophenyl)-2-[(phenylsulfonyl)amino]propanoic acid
CID 2766961
(2S,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 788539
1-{[(4-Fluorophenyl)sulfonyl]amino}cyclohexanecarboxylic acid
CID 4914893

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid (CID 875007) is 1-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid is O=C(O)C1(NS(=O)(=O)c2ccc(Cl)cc2)CCCCC1.
What is the InChIKey of 1-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is PCSNDUHMIZCBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c14-10-4-6-11(7-5-10)20(18,19)15-13(12(16)17)8-2-1-3-9-13/h4-7,15H,1-3,8-9H2,(H,16,17).
What are the key properties of 1-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid?
1-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 317.79 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 875007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).