N-(2-cyanoethyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(oxan-4-yl)benzamide

C23H27N3O4S — CID 56572383

IUPACN-(2-cyanoethyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(oxan-4-yl)benzamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)N(CCC#N)C3CCOCC3)c2)c1
InChIInChI=1S/C23H27N3O4S/c1-17-5-3-6-19(15-17)25-31(28,29)21-8-7-18(2)22(16-21)23(27)26(12-4-11-24)20-9-13-30-14-10-20/h3,5-8,15-16,20,25H,4,9-10,12-14H2,1-2H3
InChIKeySAFKSNJQCLRFPA-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.64
Rot. Bonds7

About N-(2-cyanoethyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(oxan-4-yl)benzamide

N-(2-cyanoethyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(oxan-4-yl)benzamide (PubChem CID 56572383) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(oxan-4-yl)benzamide
PubChem CID56572383
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC NameN-(2-cyanoethyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(oxan-4-yl)benzamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)N(CCC#N)C3CCOCC3)c2)c1
InChIInChI=1S/C23H27N3O4S/c1-17-5-3-6-19(15-17)25-31(28,29)21-8-7-18(2)22(16-21)23(27)26(12-4-11-24)20-9-13-30-14-10-20/h3,5-8,15-16,20,25H,4,9-10,12-14H2,1-2H3
InChIKeySAFKSNJQCLRFPA-UHFFFAOYSA-N
XLogP3.64
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-N-(oxan-4-yl)-4-(phenylsulfamoyl)benzamide
CID 56534745
N,2-dimethyl-5-[(3-methylphenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
CID 56503283
N-(cyclopropylmethyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-propylbenzamide
CID 55350913
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 41399072
2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-prop-2-ynylbenzamide
CID 30601752
2-chloro-N-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(oxolan-2-ylmethyl)benzamide
CID 56503413
1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea
CID 54949101
2-methyl-N-[2-(methylamino)ethyl]-5-[(3-methylphenyl)sulfamoyl]benzamide;hydrochloride
CID 119500518
N,N-bis(2-cyanoethyl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
CID 55370274
N-(3-aminopropyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 119405384
2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 26714040
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 26712447

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(oxan-4-yl)benzamide?
The IUPAC name of N-(2-cyanoethyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(oxan-4-yl)benzamide (CID 56572383) is N-(2-cyanoethyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(oxan-4-yl)benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(oxan-4-yl)benzamide?
The canonical SMILES for N-(2-cyanoethyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(oxan-4-yl)benzamide is Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)N(CCC#N)C3CCOCC3)c2)c1.
What is the InChIKey of N-(2-cyanoethyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(oxan-4-yl)benzamide?
The InChIKey is SAFKSNJQCLRFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-17-5-3-6-19(15-17)25-31(28,29)21-8-7-18(2)22(16-21)23(27)26(12-4-11-24)20-9-13-30-14-10-20/h3,5-8,15-16,20,25H,4,9-10,12-14H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(oxan-4-yl)benzamide?
N-(2-cyanoethyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(oxan-4-yl)benzamide has a molecular weight of 441.55 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 56572383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).