N-(2-cyanoethyl)-N-(cyclobutylmethyl)-4-[(2-methylphenyl)sulfamoyl]benzamide

C22H25N3O3S — CID 71856009

IUPACN-(2-cyanoethyl)-N-(cyclobutylmethyl)-4-[(2-methylphenyl)sulfamoyl]benzamide
SMILESCc1ccccc1NS(=O)(=O)c1ccc(C(=O)N(CCC#N)CC2CCC2)cc1
InChIInChI=1S/C22H25N3O3S/c1-17-6-2-3-9-21(17)24-29(27,28)20-12-10-19(11-13-20)22(26)25(15-5-14-23)16-18-7-4-8-18/h2-3,6,9-13,18,24H,4-5,7-8,15-16H2,1H3
InChIKeyWDONBSFIFRZVBD-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.95
Rot. Bonds8

About N-(2-cyanoethyl)-N-(cyclobutylmethyl)-4-[(2-methylphenyl)sulfamoyl]benzamide

N-(2-cyanoethyl)-N-(cyclobutylmethyl)-4-[(2-methylphenyl)sulfamoyl]benzamide (PubChem CID 71856009) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(cyclobutylmethyl)-4-[(2-methylphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(cyclobutylmethyl)-4-[(2-methylphenyl)sulfamoyl]benzamide
PubChem CID71856009
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-(2-cyanoethyl)-N-(cyclobutylmethyl)-4-[(2-methylphenyl)sulfamoyl]benzamide
SMILESCc1ccccc1NS(=O)(=O)c1ccc(C(=O)N(CCC#N)CC2CCC2)cc1
InChIInChI=1S/C22H25N3O3S/c1-17-6-2-3-9-21(17)24-29(27,28)20-12-10-19(11-13-20)22(26)25(15-5-14-23)16-18-7-4-8-18/h2-3,6,9-13,18,24H,4-5,7-8,15-16H2,1H3
InChIKeyWDONBSFIFRZVBD-UHFFFAOYSA-N
XLogP3.95
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(cyclobutylmethyl)-4-[(2-methylphenyl)sulfamoyl]benzamide?
The IUPAC name of N-(2-cyanoethyl)-N-(cyclobutylmethyl)-4-[(2-methylphenyl)sulfamoyl]benzamide (CID 71856009) is N-(2-cyanoethyl)-N-(cyclobutylmethyl)-4-[(2-methylphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(cyclobutylmethyl)-4-[(2-methylphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(cyclobutylmethyl)-4-[(2-methylphenyl)sulfamoyl]benzamide is Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N(CCC#N)CC2CCC2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-N-(cyclobutylmethyl)-4-[(2-methylphenyl)sulfamoyl]benzamide?
The InChIKey is WDONBSFIFRZVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-17-6-2-3-9-21(17)24-29(27,28)20-12-10-19(11-13-20)22(26)25(15-5-14-23)16-18-7-4-8-18/h2-3,6,9-13,18,24H,4-5,7-8,15-16H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-(cyclobutylmethyl)-4-[(2-methylphenyl)sulfamoyl]benzamide?
N-(2-cyanoethyl)-N-(cyclobutylmethyl)-4-[(2-methylphenyl)sulfamoyl]benzamide has a molecular weight of 411.53 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(cyclobutylmethyl)-4-[(2-methylphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 71856009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).