4-(4-chlorophenyl)sulfanyl-3-(propanoylamino)benzoic acid

C16H14ClNO3S — CID 4166432

IUPAC4-(4-chlorophenyl)sulfanyl-3-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO3S/c1-2-15(19)18-13-9-10(16(20)21)3-8-14(13)22-12-6-4-11(17)5-7-12/h3-9H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyGMIMNABWYADSNC-UHFFFAOYSA-N
MW335.81 g/mol
LogP4.54
Rot. Bonds5

About 4-(4-chlorophenyl)sulfanyl-3-(propanoylamino)benzoic acid

4-(4-chlorophenyl)sulfanyl-3-(propanoylamino)benzoic acid (PubChem CID 4166432) has the molecular formula C16H14ClNO3S and a molecular weight of 335.81 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-3-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-3-(propanoylamino)benzoic acid
PubChem CID4166432
Molecular FormulaC16H14ClNO3S
Molecular Weight335.81 g/mol
Exact Mass335.04
IUPAC Name4-(4-chlorophenyl)sulfanyl-3-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO3S/c1-2-15(19)18-13-9-10(16(20)21)3-8-14(13)22-12-6-4-11(17)5-7-12/h3-9H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyGMIMNABWYADSNC-UHFFFAOYSA-N
XLogP4.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 3507590
3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
CID 760993
5-Acetamido-2-(2-carboxyphenylthio)benzoic acid
CID 2824963
4-((4-Methylphenyl)thio)-3-((1-oxobutyl)amino)benzoic acid
CID 5085666
4-[(4-Methylphenyl)thio]-3-(propionylamino)benzoic acid
CID 5085669
3-(Acetylamino)-4-[(4-chlorophenyl)sulfonyl]benzoic acid
CID 3244183
3-Amino-4-[(4-chlorophenyl)thio]benzoic acid methyl ester
CID 4547303
3-(Butanoylamino)-4-(4-methylphenyl)sulfonylbenzoic acid
CID 4590454
4-(4-Methylphenyl)sulfonyl-3-(propanoylamino)benzoic acid
CID 5085676
4-(Phenylthio)-3-(propionylamino)benzoic acid
CID 6618929
(2-chlorophenyl)methyl 2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 18080517
3-({[(4-Chlorobenzyl)sulfanyl]acetyl}amino)benzoic acid
CID 880215

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-3-(propanoylamino)benzoic acid?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-3-(propanoylamino)benzoic acid (CID 4166432) is 4-(4-chlorophenyl)sulfanyl-3-(propanoylamino)benzoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-3-(propanoylamino)benzoic acid?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-3-(propanoylamino)benzoic acid is CCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-3-(propanoylamino)benzoic acid?
The InChIKey is GMIMNABWYADSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3S/c1-2-15(19)18-13-9-10(16(20)21)3-8-14(13)22-12-6-4-11(17)5-7-12/h3-9H,2H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-3-(propanoylamino)benzoic acid?
4-(4-chlorophenyl)sulfanyl-3-(propanoylamino)benzoic acid has a molecular weight of 335.81 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-3-(propanoylamino)benzoic acid is sourced from PubChem (CID 4166432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).