methyl 2-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoate

C16H16ClNO4S — CID 45031055

IUPACmethyl 2-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C16H16ClNO4S/c1-22-16(19)14-5-3-4-6-15(14)18(23(2,20)21)11-12-7-9-13(17)10-8-12/h3-10H,11H2,1-2H3
InChIKeyQFFSPTAXTDVUPF-UHFFFAOYSA-N
MW353.83 g/mol
LogP3.09
Rot. Bonds5

About methyl 2-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoate

methyl 2-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoate (PubChem CID 45031055) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoate
PubChem CID45031055
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Namemethyl 2-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(C)(=O)=O
InChIInChI=1S/C16H16ClNO4S/c1-22-16(19)14-5-3-4-6-15(14)18(23(2,20)21)11-12-7-9-13(17)10-8-12/h3-10H,11H2,1-2H3
InChIKeyQFFSPTAXTDVUPF-UHFFFAOYSA-N
XLogP3.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoate 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 2-[[2-(dipropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155892
methyl 2-[2-acetamidoethyl(methylsulfonyl)amino]benzoate
CID 113071138
methyl 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155909
2-[benzyl(methylsulfonyl)amino]-N-phenylbenzamide
CID 1106248
methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoate
CID 43889436
dimethyl 5-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzene-1,3-dicarboxylate
CID 43889467
methyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 113155847
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 43889469
methyl 2-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 40710844
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-ethoxyphenyl)-4,5-dimethoxybenzamide
CID 30151606
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(2-methoxyethyl)benzamide
CID 30151398
methyl 2-[(4-chloro-3-fluorophenyl)methyl-methylamino]benzoate
CID 107885982

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoate?
The IUPAC name of methyl 2-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoate (CID 45031055) is methyl 2-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoate is COC(=O)c1ccccc1N(Cc1ccc(Cl)cc1)S(C)(=O)=O.
What is the InChIKey of methyl 2-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoate?
The InChIKey is QFFSPTAXTDVUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c1-22-16(19)14-5-3-4-6-15(14)18(23(2,20)21)11-12-7-9-13(17)10-8-12/h3-10H,11H2,1-2H3.
What are the key properties of methyl 2-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoate?
methyl 2-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoate has a molecular weight of 353.83 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoate is sourced from PubChem (CID 45031055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).