methyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate

C11H12ClNO3S — CID 163684546

IUPACmethyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)C(C)S
InChIInChI=1S/C11H12ClNO3S/c1-6(17)10(14)13-9-5-7(12)3-4-8(9)11(15)16-2/h3-6,17H,1-2H3,(H,13,14)
InChIKeyJNRYULWXPKPZLT-UHFFFAOYSA-N
MW273.74 g/mol
LogP2.38
Rot. Bonds3

About methyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate

methyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate (PubChem CID 163684546) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is methyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate
PubChem CID163684546
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Namemethyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)C(C)S
InChIInChI=1S/C11H12ClNO3S/c1-6(17)10(14)13-9-5-7(12)3-4-8(9)11(15)16-2/h3-6,17H,1-2H3,(H,13,14)
InChIKeyJNRYULWXPKPZLT-UHFFFAOYSA-N
XLogP2.38
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-2-(2-chloropropanoylamino)benzoate
CID 43346414
methyl 4-chloro-2-[2-(methylamino)propanoylamino]benzoate
CID 55096991
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
methyl 2-(2-aminobutanoylamino)-4-chlorobenzoate
CID 43701983
N-(4-chloro-2-iodophenyl)-2-sulfanylpropanamide
CID 107638389
3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid
CID 64894323
methyl 2-[(2-amino-5-methoxypentanoyl)amino]-4-chlorobenzoate
CID 81084917
methyl 4-chloro-2-(3-methoxybutan-2-ylamino)benzoate
CID 113481640
3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid
CID 122087667
dimethyl 2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate
CID 1358412
methyl 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-chlorobenzoate
CID 65264248
methyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate
CID 79203242

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate?
The IUPAC name of methyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate (CID 163684546) is methyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate.
What is the SMILES notation for methyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate?
The canonical SMILES for methyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate is COC(=O)c1ccc(Cl)cc1NC(=O)C(C)S.
What is the InChIKey of methyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate?
The InChIKey is JNRYULWXPKPZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c1-6(17)10(14)13-9-5-7(12)3-4-8(9)11(15)16-2/h3-6,17H,1-2H3,(H,13,14).
What are the key properties of methyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate?
methyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate has a molecular weight of 273.74 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(2-sulfanylpropanoylamino)benzoate is sourced from PubChem (CID 163684546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).