2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoic acid

C16H14ClNO3S — CID 901321

IUPAC2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO3S/c17-12-7-5-11(6-8-12)9-18-15(19)10-22-14-4-2-1-3-13(14)16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)
InChIKeyUCBWPJDQXPJJKU-UHFFFAOYSA-N
MW335.81 g/mol
LogP3.45
Rot. Bonds6

About 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoic acid

2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 901321) has the molecular formula C16H14ClNO3S and a molecular weight of 335.81 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoic acid
PubChem CID901321
Molecular FormulaC16H14ClNO3S
Molecular Weight335.81 g/mol
Exact Mass335.04
IUPAC Name2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoic acid
SMILESO=C(CSc1ccccc1C(=O)O)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO3S/c17-12-7-5-11(6-8-12)9-18-15(19)10-22-14-4-2-1-3-13(14)16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21)
InChIKeyUCBWPJDQXPJJKU-UHFFFAOYSA-N
XLogP3.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 2561826
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4-[(1S)-1-({[4-(4-Chlorobenzyl)-2,5-dimethyl-3-thienyl]carbonyl}-amino)ethyl]benzoicAcid
CID 24953628
2-({[Benzyl(ethyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2361989
2-[[2-Chloro-6-(4-chlorophenyl)sulfanylphenyl]methylcarbamoyl]benzoic acid
CID 2812312
3-[2-(2,6-Dichloro-benzoylamino)-ethylsulfanylmethyl]-benzoic Acid
CID 46867959
2-{[N-(2-phenylethyl)carbamoyl]methylthio}benzoic acid
CID 723799
2-{[2-(Cyclohexylamino)-2-oxoethyl]thio}benzoic acid
CID 726046
2-{[2-(4-Chloroanilino)-2-oxoethyl]sulfanyl}benzoic acid
CID 1516368
5-Chloro-2-[2-(methylcarbamoyl)phenyl]sulfinylbenzoic acid
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[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 7562156

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoic acid (CID 901321) is 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoic acid is O=C(CSc1ccccc1C(=O)O)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is UCBWPJDQXPJJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3S/c17-12-7-5-11(6-8-12)9-18-15(19)10-22-14-4-2-1-3-13(14)16(20)21/h1-8H,9-10H2,(H,18,19)(H,20,21).
What are the key properties of 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoic acid?
2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 335.81 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 901321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).