methyl 4-[benzyl-(3-methyl-2-pyridinyl)sulfamoyl]benzoate

C21H20N2O4S — CID 66601124

IUPACmethyl 4-[benzyl-(3-methyl-2-pyridinyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncccc2C)cc1
InChIInChI=1S/C21H20N2O4S/c1-16-7-6-14-22-20(16)23(15-17-8-4-3-5-9-17)28(25,26)19-12-10-18(11-13-19)21(24)27-2/h3-14H,15H2,1-2H3
InChIKeyUSAYSDGDUWVBOX-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.57
Rot. Bonds6

About methyl 4-[benzyl-(3-methyl-2-pyridinyl)sulfamoyl]benzoate

methyl 4-[benzyl-(3-methyl-2-pyridinyl)sulfamoyl]benzoate (PubChem CID 66601124) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl 4-[benzyl-(3-methyl-2-pyridinyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[benzyl-(3-methyl-2-pyridinyl)sulfamoyl]benzoate
PubChem CID66601124
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Namemethyl 4-[benzyl-(3-methyl-2-pyridinyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncccc2C)cc1
InChIInChI=1S/C21H20N2O4S/c1-16-7-6-14-22-20(16)23(15-17-8-4-3-5-9-17)28(25,26)19-12-10-18(11-13-19)21(24)27-2/h3-14H,15H2,1-2H3
InChIKeyUSAYSDGDUWVBOX-UHFFFAOYSA-N
XLogP3.57
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate
CID 66601084
methyl 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate
CID 67966857
methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 58128955
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(4-methylphenyl)methyl]sulfamoyl]benzoate
CID 66601329
4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-2-methylsulfonylpyrimidine-5-carboxamide
CID 158695318
sodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
CID 91937401
methyl 3-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4-methylbenzoate
CID 43880657
ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate
CID 100553127
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
methyl 2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3,5-dimethylbenzoate
CID 70055629
methyl 5-[benzyl(methyl)sulfamoyl]-2-methylbenzoate
CID 96566230
tert-butyl 4-[benzenesulfonyl(benzyl)amino]benzoate
CID 68577697

Frequently Asked Questions

What is the IUPAC name of methyl 4-[benzyl-(3-methyl-2-pyridinyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-[benzyl-(3-methyl-2-pyridinyl)sulfamoyl]benzoate (CID 66601124) is methyl 4-[benzyl-(3-methyl-2-pyridinyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[benzyl-(3-methyl-2-pyridinyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[benzyl-(3-methyl-2-pyridinyl)sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncccc2C)cc1.
What is the InChIKey of methyl 4-[benzyl-(3-methyl-2-pyridinyl)sulfamoyl]benzoate?
The InChIKey is USAYSDGDUWVBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-16-7-6-14-22-20(16)23(15-17-8-4-3-5-9-17)28(25,26)19-12-10-18(11-13-19)21(24)27-2/h3-14H,15H2,1-2H3.
What are the key properties of methyl 4-[benzyl-(3-methyl-2-pyridinyl)sulfamoyl]benzoate?
methyl 4-[benzyl-(3-methyl-2-pyridinyl)sulfamoyl]benzoate has a molecular weight of 396.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[benzyl-(3-methyl-2-pyridinyl)sulfamoyl]benzoate is sourced from PubChem (CID 66601124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).