2-(cyanomethylsulfanyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]benzamide

C23H21N3O4S2 — CID 36679992

IUPAC2-(cyanomethylsulfanyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccccc3SCC#N)ccc2C)cc1
InChIInChI=1S/C23H21N3O4S2/c1-16-7-8-18(25-23(27)20-5-3-4-6-21(20)31-14-13-24)15-22(16)32(28,29)26-17-9-11-19(30-2)12-10-17/h3-12,15,26H,14H2,1-2H3,(H,25,27)
InChIKeyCBVJMLGFPKEXRN-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.67
Rot. Bonds8

About 2-(cyanomethylsulfanyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]benzamide

2-(cyanomethylsulfanyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]benzamide (PubChem CID 36679992) has the molecular formula C23H21N3O4S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]benzamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]benzamide
PubChem CID36679992
Molecular FormulaC23H21N3O4S2
Molecular Weight467.57 g/mol
Exact Mass467.10
IUPAC Name2-(cyanomethylsulfanyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccccc3SCC#N)ccc2C)cc1
InChIInChI=1S/C23H21N3O4S2/c1-16-7-8-18(25-23(27)20-5-3-4-6-21(20)31-14-13-24)15-22(16)32(28,29)26-17-9-11-19(30-2)12-10-17/h3-12,15,26H,14H2,1-2H3,(H,25,27)
InChIKeyCBVJMLGFPKEXRN-UHFFFAOYSA-N
XLogP4.67
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyano-N-[4-methoxy-3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 167831780
2-chloro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-5-methylsulfanylbenzamide
CID 26642387
2-(2-fluorophenyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide
CID 35155544
3-[(4-methoxyphenyl)sulfamoyl]-4-methyl-N-phenylbenzamide
CID 1039728
N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-1-methyl-2-oxoquinoline-4-carboxamide
CID 55786897
N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-methylthiophene-2-carboxamide
CID 35743328
N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-5-methyl-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 39397805
2-cyano-N-[4-methyl-3-[(4-phenoxyphenyl)sulfamoyl]phenyl]acetamide
CID 168523034
2-(4-methoxyphenoxy)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide
CID 26642497
3-(2-amino-2-oxoethoxy)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]benzamide
CID 35557182
N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-2,4,5-trimethylfuran-3-carboxamide
CID 26720987
3,4-difluoro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]benzamide
CID 30451320

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]benzamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]benzamide (CID 36679992) is 2-(cyanomethylsulfanyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]benzamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]benzamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]benzamide is COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccccc3SCC#N)ccc2C)cc1.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]benzamide?
The InChIKey is CBVJMLGFPKEXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S2/c1-16-7-8-18(25-23(27)20-5-3-4-6-21(20)31-14-13-24)15-22(16)32(28,29)26-17-9-11-19(30-2)12-10-17/h3-12,15,26H,14H2,1-2H3,(H,25,27).
What are the key properties of 2-(cyanomethylsulfanyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]benzamide?
2-(cyanomethylsulfanyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]benzamide has a molecular weight of 467.57 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]benzamide is sourced from PubChem (CID 36679992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).