4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid

C13H16ClNO3S — CID 120684450

IUPAC4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid
SMILESCCSc1cc(Cl)ccc1C(=O)NCCCC(=O)O
InChIInChI=1S/C13H16ClNO3S/c1-2-19-11-8-9(14)5-6-10(11)13(18)15-7-3-4-12(16)17/h5-6,8H,2-4,7H2,1H3,(H,15,18)(H,16,17)
InChIKeyFBQPHNTUZBTEJB-UHFFFAOYSA-N
MW301.80 g/mol
LogP3.05
Rot. Bonds7

About 4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid

4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid (PubChem CID 120684450) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid
PubChem CID120684450
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid
SMILESCCSc1cc(Cl)ccc1C(=O)NCCCC(=O)O
InChIInChI=1S/C13H16ClNO3S/c1-2-19-11-8-9(14)5-6-10(11)13(18)15-7-3-4-12(16)17/h5-6,8H,2-4,7H2,1H3,(H,15,18)(H,16,17)
InChIKeyFBQPHNTUZBTEJB-UHFFFAOYSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid
CID 119352707
4-[(2-amino-4-chlorobenzoyl)amino]butanoic acid
CID 63110659
3-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]propanoic acid
CID 120687386
6-[(4-chloro-2-ethoxybenzoyl)amino]hexanoic acid
CID 120522449
4-[(5-chloro-2-propoxybenzoyl)amino]butanoic acid
CID 119170646
8-[(5-chloro-2-hydroxybenzoyl)amino]octanoic acid;2-(dimethylamino)acetic acid
CID 175912577
N-(2-aminoethyl)-5-chloro-2-ethylsulfanylbenzamide;hydrochloride
CID 119384225
2-[(4-chloro-2-ethylsulfanylbenzoyl)-methylamino]acetic acid
CID 120684484
2,4-dichloro-N-nonylbenzamide
CID 3596264
7-[(2-chloro-4-methylbenzoyl)amino]heptanoic acid
CID 106860475
2-[4-[[(4-chloro-2-ethylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698820
4-[(2-fluoro-5-methylbenzoyl)amino]butanoic acid
CID 62514075

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid?
The IUPAC name of 4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid (CID 120684450) is 4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid?
The canonical SMILES for 4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid is CCSc1cc(Cl)ccc1C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid?
The InChIKey is FBQPHNTUZBTEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-2-19-11-8-9(14)5-6-10(11)13(18)15-7-3-4-12(16)17/h5-6,8H,2-4,7H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid?
4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid has a molecular weight of 301.80 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 120684450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).