N-[4-(cyanomethyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide

C23H21N3O3S — CID 1249944

IUPACN-[4-(cyanomethyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2C)c1
InChIInChI=1S/C23H21N3O3S/c1-16-4-3-5-21(14-16)26-30(28,29)22-15-19(9-6-17(22)2)23(27)25-20-10-7-18(8-11-20)12-13-24/h3-11,14-15,26H,12H2,1-2H3,(H,25,27)
InChIKeyGBEKCUGDLMALGM-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.42
Rot. Bonds6

About N-[4-(cyanomethyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide

N-[4-(cyanomethyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide (PubChem CID 1249944) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
PubChem CID1249944
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC NameN-[4-(cyanomethyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
SMILESCc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2C)c1
InChIInChI=1S/C23H21N3O3S/c1-16-4-3-5-21(14-16)26-30(28,29)22-15-19(9-6-17(22)2)23(27)25-20-10-7-18(8-11-20)12-13-24/h3-11,14-15,26H,12H2,1-2H3,(H,25,27)
InChIKeyGBEKCUGDLMALGM-UHFFFAOYSA-N
XLogP4.42
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 3610783
3-[[4-(cyanomethyl)phenyl]sulfamoyl]-4-methylbenzoic acid
CID 37263775
N-(4-ethylphenyl)-4-methyl-3-(phenylsulfamoyl)benzamide
CID 1022025
N-(2,6-difluorophenyl)-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 3249145
ethane;4-methyl-N-(2-methylphenyl)-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 142804944
N-[4-(cyanomethyl)phenyl]-2-(3-methylanilino)acetamide
CID 51202790
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 3484763
4-methyl-N-(3-methylphenyl)-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 3443148
N-[4-(cyanomethyl)phenyl]-4-(methanesulfonamido)-3-methylbenzamide
CID 19062669
N-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 43885864
ethyl 2-chloro-4-[[4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 28575515
4-(cyanomethyl)-N-(3,4-dimethylphenyl)benzamide
CID 82179426

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide (CID 1249944) is N-[4-(cyanomethyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide is Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2C)c1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide?
The InChIKey is GBEKCUGDLMALGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-16-4-3-5-21(14-16)26-30(28,29)22-15-19(9-6-17(22)2)23(27)25-20-10-7-18(8-11-20)12-13-24/h3-11,14-15,26H,12H2,1-2H3,(H,25,27).
What are the key properties of N-[4-(cyanomethyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide?
N-[4-(cyanomethyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide has a molecular weight of 419.51 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 1249944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).