methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate

C16H16ClNO4S — CID 26057385

IUPACmethyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H16ClNO4S/c1-18(23(20,21)15-9-7-14(17)8-10-15)11-12-3-5-13(6-4-12)16(19)22-2/h3-10H,11H2,1-2H3
InChIKeyQGPWQSLZSMKRTM-UHFFFAOYSA-N
MW353.83 g/mol
LogP2.95
Rot. Bonds5

About methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate

methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate (PubChem CID 26057385) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
PubChem CID26057385
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Namemethyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H16ClNO4S/c1-18(23(20,21)15-9-7-14(17)8-10-15)11-12-3-5-13(6-4-12)16(19)22-2/h3-10H,11H2,1-2H3
InChIKeyQGPWQSLZSMKRTM-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 54485631
4-chloro-N-methyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 53278707
methyl 4-[[(4-chlorophenyl)sulfonyl-(1,3-dihydroxy-2-methylbutan-2-yl)amino]methyl]benzoate
CID 123364100
methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 58128955
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172
methyl 4-[(2-methoxyphenyl)methyl-methylsulfamoyl]benzoate
CID 26528290
methyl 4-[methoxy(methyl)sulfamoyl]benzoate
CID 35459995
methyl 4-[[(4-chlorophenyl)sulfonyl-(1-cyclopentylpropyl)amino]methyl]benzoate
CID 78107937
methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]methyl]benzoate
CID 123743688
methyl 4-[[benzenesulfonyl-[(1S)-1-(4-chlorophenyl)propyl]amino]methyl]benzoate
CID 123906690
methyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate
CID 1021052
ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate
CID 100553127

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate (CID 26057385) is methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate is COC(=O)c1ccc(CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate?
The InChIKey is QGPWQSLZSMKRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c1-18(23(20,21)15-9-7-14(17)8-10-15)11-12-3-5-13(6-4-12)16(19)22-2/h3-10H,11H2,1-2H3.
What are the key properties of methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate?
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate has a molecular weight of 353.83 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate is sourced from PubChem (CID 26057385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).