pyridin-3-ylmethyl 4-[methyl(phenyl)sulfamoyl]benzoate

C20H18N2O4S — CID 18083751

IUPACpyridin-3-ylmethyl 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCc2cccnc2)cc1
InChIInChI=1S/C20H18N2O4S/c1-22(18-7-3-2-4-8-18)27(24,25)19-11-9-17(10-12-19)20(23)26-15-16-6-5-13-21-14-16/h2-14H,15H2,1H3
InChIKeyZLYDNNHULOVEAY-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.26
Rot. Bonds6

About pyridin-3-ylmethyl 4-[methyl(phenyl)sulfamoyl]benzoate

pyridin-3-ylmethyl 4-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 18083751) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is pyridin-3-ylmethyl 4-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 4-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID18083751
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Namepyridin-3-ylmethyl 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCc2cccnc2)cc1
InChIInChI=1S/C20H18N2O4S/c1-22(18-7-3-2-4-8-18)27(24,25)19-11-9-17(10-12-19)20(23)26-15-16-6-5-13-21-14-16/h2-14H,15H2,1H3
InChIKeyZLYDNNHULOVEAY-UHFFFAOYSA-N
XLogP3.26
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[methyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 4801676
benzyl 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 16532328
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 55488292
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 46788854
N-methyl-N-[4-(pyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 10066599
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 46638410
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2598584
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16533367
benzyl N-[4-[methyl(phenyl)sulfamoyl]phenyl]carbamate
CID 4935758
(E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate
CID 53249666
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16624937
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 43966432

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 4-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of pyridin-3-ylmethyl 4-[methyl(phenyl)sulfamoyl]benzoate (CID 18083751) is pyridin-3-ylmethyl 4-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for pyridin-3-ylmethyl 4-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for pyridin-3-ylmethyl 4-[methyl(phenyl)sulfamoyl]benzoate is CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCc2cccnc2)cc1.
What is the InChIKey of pyridin-3-ylmethyl 4-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is ZLYDNNHULOVEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-22(18-7-3-2-4-8-18)27(24,25)19-11-9-17(10-12-19)20(23)26-15-16-6-5-13-21-14-16/h2-14H,15H2,1H3.
What are the key properties of pyridin-3-ylmethyl 4-[methyl(phenyl)sulfamoyl]benzoate?
pyridin-3-ylmethyl 4-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 382.44 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 4-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 18083751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).