methyl 4-[3-(4-chlorophenyl)sulfonylpropanoylamino]-3-methylbenzoate

C18H18ClNO5S — CID 38090367

IUPACmethyl 4-[3-(4-chlorophenyl)sulfonylpropanoylamino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C18H18ClNO5S/c1-12-11-13(18(22)25-2)3-8-16(12)20-17(21)9-10-26(23,24)15-6-4-14(19)5-7-15/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKeyOLDWBXMNRIMZBB-UHFFFAOYSA-N
MW395.86 g/mol
LogP3.24
Rot. Bonds6

About methyl 4-[3-(4-chlorophenyl)sulfonylpropanoylamino]-3-methylbenzoate

methyl 4-[3-(4-chlorophenyl)sulfonylpropanoylamino]-3-methylbenzoate (PubChem CID 38090367) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is methyl 4-[3-(4-chlorophenyl)sulfonylpropanoylamino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-chlorophenyl)sulfonylpropanoylamino]-3-methylbenzoate
PubChem CID38090367
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Namemethyl 4-[3-(4-chlorophenyl)sulfonylpropanoylamino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C18H18ClNO5S/c1-12-11-13(18(22)25-2)3-8-16(12)20-17(21)9-10-26(23,24)15-6-4-14(19)5-7-15/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKeyOLDWBXMNRIMZBB-UHFFFAOYSA-N
XLogP3.24
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-(4-chlorophenyl)sulfonylpropanoylamino]-3-methylbenzoate 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

methyl 4-(3-aminopropanoylamino)-3-methylbenzoate
CID 43712706
3-(4-chlorophenyl)sulfonyl-N-(2,4-dichlorophenyl)propanamide
CID 26589989
methyl 3-[3-[(4-chlorophenyl)sulfonylamino]propanoylamino]-4-methylbenzoate
CID 9495078
methyl 4-(3-bromopropanoylamino)-3-methylbenzoate
CID 13400011
N-(4-bromo-2-methylphenyl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 3360808
N-(4-bromo-2-methylphenyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 4101952
methyl 3-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate
CID 110294957
3-(benzenesulfonyl)-N-(2,4-dimethylphenyl)propanamide
CID 17310093
methyl 4-(6-bromohexanoylamino)-3-methylbenzoate
CID 69206251
methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate
CID 41498932
3-(3,4-dimethoxyphenyl)sulfonyl-N-(2,4-dimethylphenyl)propanamide
CID 110417830
3-(4-chlorophenyl)sulfonyl-N-(3,4-dimethoxyphenyl)propanamide
CID 46797612

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-chlorophenyl)sulfonylpropanoylamino]-3-methylbenzoate?
The IUPAC name of methyl 4-[3-(4-chlorophenyl)sulfonylpropanoylamino]-3-methylbenzoate (CID 38090367) is methyl 4-[3-(4-chlorophenyl)sulfonylpropanoylamino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[3-(4-chlorophenyl)sulfonylpropanoylamino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[3-(4-chlorophenyl)sulfonylpropanoylamino]-3-methylbenzoate is COC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of methyl 4-[3-(4-chlorophenyl)sulfonylpropanoylamino]-3-methylbenzoate?
The InChIKey is OLDWBXMNRIMZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-12-11-13(18(22)25-2)3-8-16(12)20-17(21)9-10-26(23,24)15-6-4-14(19)5-7-15/h3-8,11H,9-10H2,1-2H3,(H,20,21).
What are the key properties of methyl 4-[3-(4-chlorophenyl)sulfonylpropanoylamino]-3-methylbenzoate?
methyl 4-[3-(4-chlorophenyl)sulfonylpropanoylamino]-3-methylbenzoate has a molecular weight of 395.86 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-chlorophenyl)sulfonylpropanoylamino]-3-methylbenzoate is sourced from PubChem (CID 38090367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).