3-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoic acid

C20H22N2O5S — CID 1121769

IUPAC3-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)NC3CCCCC3)c2)c1
InChIInChI=1S/C20H22N2O5S/c23-19(21-17-10-4-7-15(12-17)20(24)25)14-6-5-11-18(13-14)28(26,27)22-16-8-2-1-3-9-16/h4-7,10-13,16,22H,1-3,8-9H2,(H,21,23)(H,24,25)
InChIKeyKZNRHNMQSDHVSP-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.25
Rot. Bonds6

About 3-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoic acid

3-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoic acid (PubChem CID 1121769) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoic acid
PubChem CID1121769
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name3-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)NC3CCCCC3)c2)c1
InChIInChI=1S/C20H22N2O5S/c23-19(21-17-10-4-7-15(12-17)20(24)25)14-6-5-11-18(13-14)28(26,27)22-16-8-2-1-3-9-16/h4-7,10-13,16,22H,1-3,8-9H2,(H,21,23)(H,24,25)
InChIKeyKZNRHNMQSDHVSP-UHFFFAOYSA-N
XLogP3.25
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclohexylsulfamoyl)-N-cyclopentylbenzamide
CID 109063195
4-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoate
CID 6981857
3-(cyclopropylsulfamoyl)-N-pyridin-4-ylbenzamide
CID 27700197
N-[3-(cyclohexylsulfamoyl)phenyl]acetamide
CID 47314930
N-[3-(cyclopropylsulfamoyl)phenyl]-3-fluorobenzamide
CID 17404523
3-(cyclopropylsulfamoyl)-N-(3-propan-2-ylphenyl)benzamide
CID 42236607
3-[[3-[(1-benzylpiperidin-4-yl)sulfamoyl]benzoyl]amino]benzamide
CID 142738850
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 3242230
3-(cyclopentylsulfamoyl)-N-(2-fluorophenyl)benzamide
CID 109063181
3-(cyclopropylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 26718017
3-(cyclopentylsulfamoyl)-N-[[3-[(4-fluorobenzoyl)amino]phenyl]methyl]benzamide
CID 55894287
3-(cyclohexylsulfamoyl)-N-(2-ethylphenyl)benzamide
CID 109063388

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoic acid (CID 1121769) is 3-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2cccc(S(=O)(=O)NC3CCCCC3)c2)c1.
What is the InChIKey of 3-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoic acid?
The InChIKey is KZNRHNMQSDHVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c23-19(21-17-10-4-7-15(12-17)20(24)25)14-6-5-11-18(13-14)28(26,27)22-16-8-2-1-3-9-16/h4-7,10-13,16,22H,1-3,8-9H2,(H,21,23)(H,24,25).
What are the key properties of 3-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoic acid?
3-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoic acid has a molecular weight of 402.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(cyclohexylsulfamoyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 1121769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).