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

C17H18ClNO4S — CID 1281132

IUPACethyl 4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C17H18ClNO4S/c1-3-23-17(20)13-8-10-15(11-9-13)19(24(2,21)22)12-14-6-4-5-7-16(14)18/h4-11H,3,12H2,1-2H3
InChIKeyHQPOREVLDUFWJD-UHFFFAOYSA-N
MW367.85 g/mol
LogP3.48
Rot. Bonds6

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

ethyl 4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoate (PubChem CID 1281132) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is ethyl 4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoate
PubChem CID1281132
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC Nameethyl 4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C17H18ClNO4S/c1-3-23-17(20)13-8-10-15(11-9-13)19(24(2,21)22)12-14-6-4-5-7-16(14)18/h4-11H,3,12H2,1-2H3
InChIKeyHQPOREVLDUFWJD-UHFFFAOYSA-N
XLogP3.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]amino]benzoate
CID 30130866
N-[(2R)-butan-2-yl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1312128
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,4-dimethylpentan-3-yl)benzamide
CID 1311662
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 100564011
methyl 4-[(Z)-[[4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]benzoate
CID 92644414
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(4-phenoxyphenyl)benzamide
CID 28589773
4-[benzyl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]benzamide
CID 1295557
N,N-dibenzyl-2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 43888618
ethyl 1-[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]piperidine-4-carboxylate
CID 30130897
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2-methoxyphenyl)ethyl]benzamide
CID 133161124
2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2,6-diethylphenyl)acetamide
CID 30130962
N-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1210619

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoate?
The IUPAC name of ethyl 4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoate (CID 1281132) is ethyl 4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoate is CCOC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoate?
The InChIKey is HQPOREVLDUFWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c1-3-23-17(20)13-8-10-15(11-9-13)19(24(2,21)22)12-14-6-4-5-7-16(14)18/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoate?
ethyl 4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoate has a molecular weight of 367.85 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoate is sourced from PubChem (CID 1281132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).