4-[[(4-chlorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoic acid

C19H22ClNO4S — CID 66978859

IUPAC4-[[(4-chlorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoic acid
SMILESCCC(CC)N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClNO4S/c1-3-17(4-2)21(13-14-5-7-15(8-6-14)19(22)23)26(24,25)18-11-9-16(20)10-12-18/h5-12,17H,3-4,13H2,1-2H3,(H,22,23)
InChIKeyYAGYWQLXJIWAKJ-UHFFFAOYSA-N
MW395.91 g/mol
LogP4.42
Rot. Bonds8

About 4-[[(4-chlorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoic acid

4-[[(4-chlorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoic acid (PubChem CID 66978859) has the molecular formula C19H22ClNO4S and a molecular weight of 395.91 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoic acid
PubChem CID66978859
Molecular FormulaC19H22ClNO4S
Molecular Weight395.91 g/mol
Exact Mass395.10
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoic acid
SMILESCCC(CC)N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H22ClNO4S/c1-3-17(4-2)21(13-14-5-7-15(8-6-14)19(22)23)26(24,25)18-11-9-16(20)10-12-18/h5-12,17H,3-4,13H2,1-2H3,(H,22,23)
InChIKeyYAGYWQLXJIWAKJ-UHFFFAOYSA-N
XLogP4.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[Benzyl(methyl)sulfamoyl]-2-chlorobenzoic acid
CID 2380525
4-[(N-benzyl-4-chlorobenzenesulfonamido)methyl]benzoic acid
CID 2396278
rel-2-Chloro-5-(((3R,5S)-3,5-dimethyl-1-piperidinyl)sulfonyl)benzoic acid
CID 32335
2-Chloro-5-[ethyl(phenyl)sulfamoyl]benzoic acid
CID 2329637
4-{[(4-Chloro-benzenesulfonyl)-(2-fluoro-benzyl)-amino]-methyl}-2-fluorobenzoic acid
CID 46891328
4-(Benzyl(methyl)sulfamoyl)benzoic acid
CID 2049578
3-[Benzyl(methyl)sulfamoyl]benzoic acid
CID 2422970
2-Chloro-5-[(4-phenylbutan-2-yl)sulfamoyl]benzoic acid
CID 4961621
(2S,6S)-6-(3-chlorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656437
(2S,6S)-6-(4-chlorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656439
(2S,6S)-6-(3-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656441
(2S,6S)-6-(3-chlorophenyl)-2-(4-methylphenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656525

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoic acid (CID 66978859) is 4-[[(4-chlorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoic acid is CCC(CC)N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoic acid?
The InChIKey is YAGYWQLXJIWAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO4S/c1-3-17(4-2)21(13-14-5-7-15(8-6-14)19(22)23)26(24,25)18-11-9-16(20)10-12-18/h5-12,17H,3-4,13H2,1-2H3,(H,22,23).
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoic acid?
4-[[(4-chlorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoic acid has a molecular weight of 395.91 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoic acid is sourced from PubChem (CID 66978859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).