4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid

C11H12ClNO3S — CID 28777632

IUPAC4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid
SMILESCSCCC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C11H12ClNO3S/c1-17-5-4-10(14)13-9-6-7(12)2-3-8(9)11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyGVBBHRXHTJAREN-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.73
Rot. Bonds5

About 4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid

4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid (PubChem CID 28777632) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is 4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid
PubChem CID28777632
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Name4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid
SMILESCSCCC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C11H12ClNO3S/c1-17-5-4-10(14)13-9-6-7(12)2-3-8(9)11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyGVBBHRXHTJAREN-UHFFFAOYSA-N
XLogP2.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-4-chlorophenyl)-3-methylsulfanylpropanamide
CID 61023723
2-(3-acetamidopropanoylamino)-4-chlorobenzoic acid
CID 43170489
N-(4-chloro-2-iodophenyl)-3-methylsulfanylpropanamide
CID 103766867
4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
CID 43170498
4-chloro-2-[(2-phenylacetyl)amino]benzoic acid
CID 3880553
5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 28779503
4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 103018039
4-chloro-2-[[2-(4-hydroxyphenyl)acetyl]amino]benzoic acid
CID 28934159
4-chloro-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79287048
4-chloro-2-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
CID 103205775
4-chloro-2-[[2-(1-phenylethylsulfanyl)acetyl]amino]benzoic acid
CID 17341374
2-[3-[4-(4-tert-butylphenyl)phenyl]propanoylamino]-4-chlorobenzoic acid
CID 146620024

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid?
The IUPAC name of 4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid (CID 28777632) is 4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid.
What is the SMILES notation for 4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid?
The canonical SMILES for 4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid is CSCCC(=O)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid?
The InChIKey is GVBBHRXHTJAREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c1-17-5-4-10(14)13-9-6-7(12)2-3-8(9)11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid?
4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid has a molecular weight of 273.74 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methylsulfanylpropanoylamino)benzoic acid is sourced from PubChem (CID 28777632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).