4-chloro-2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid

C17H16ClNO3S — CID 17341374

IUPAC4-chloro-2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid
SMILESCC(SCC(=O)Nc1cc(Cl)ccc1C(=O)O)c1ccccc1
InChIInChI=1S/C17H16ClNO3S/c1-11(12-5-3-2-4-6-12)23-10-16(20)19-15-9-13(18)7-8-14(15)17(21)22/h2-9,11H,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyNOFICWMSEBPNPA-UHFFFAOYSA-N
MW349.84 g/mol
LogP4.47
Rot. Bonds6

About 4-chloro-2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid

4-chloro-2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid (PubChem CID 17341374) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is 4-chloro-2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid
PubChem CID17341374
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Name4-chloro-2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid
SMILESCC(SCC(=O)Nc1cc(Cl)ccc1C(=O)O)c1ccccc1
InChIInChI=1S/C17H16ClNO3S/c1-11(12-5-3-2-4-6-12)23-10-16(20)19-15-9-13(18)7-8-14(15)17(21)22/h2-9,11H,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyNOFICWMSEBPNPA-UHFFFAOYSA-N
XLogP4.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid
CID 17341369
N-(5-chloro-2-methoxyphenyl)-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 7509869
4-chloro-2-[(2-phenylacetyl)amino]benzoic acid
CID 3880553
4-chloro-2-[[(2S)-2-phenylbutanoyl]amino]benzoic acid
CID 2204406
4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 28777632
N-(2-cyanophenyl)-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 7937569
4-chloro-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid
CID 45293920
3-[(2-propan-2-ylsulfanylacetyl)amino]naphthalene-2-carboxylic acid
CID 43170984
4-chloro-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79287048
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-chloro-2-methylphenyl)acetamide
CID 8780199
4-chloro-2-(3-methylbutylamino)benzoic acid
CID 63510016
2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid
CID 43170489

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid (CID 17341374) is 4-chloro-2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid is CC(SCC(=O)Nc1cc(Cl)ccc1C(=O)O)c1ccccc1.
What is the InChIKey of 4-chloro-2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid?
The InChIKey is NOFICWMSEBPNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c1-11(12-5-3-2-4-6-12)23-10-16(20)19-15-9-13(18)7-8-14(15)17(21)22/h2-9,11H,10H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-chloro-2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid?
4-chloro-2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid has a molecular weight of 349.84 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid is sourced from PubChem (CID 17341374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).