N-benzyl-N-(5-chloro-2-cyanophenyl)-4-(methylsulfonylmethyl)benzamide

C23H19ClN2O3S — CID 86895858

IUPACN-benzyl-N-(5-chloro-2-cyanophenyl)-4-(methylsulfonylmethyl)benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)N(Cc2ccccc2)c2cc(Cl)ccc2C#N)cc1
InChIInChI=1S/C23H19ClN2O3S/c1-30(28,29)16-18-7-9-19(10-8-18)23(27)26(15-17-5-3-2-4-6-17)22-13-21(24)12-11-20(22)14-25/h2-13H,15-16H2,1H3
InChIKeyIQXBPDYMGUOZPW-UHFFFAOYSA-N
MW438.94 g/mol
LogP4.60
Rot. Bonds6

About N-benzyl-N-(5-chloro-2-cyanophenyl)-4-(methylsulfonylmethyl)benzamide

N-benzyl-N-(5-chloro-2-cyanophenyl)-4-(methylsulfonylmethyl)benzamide (PubChem CID 86895858) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is N-benzyl-N-(5-chloro-2-cyanophenyl)-4-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-benzyl-N-(5-chloro-2-cyanophenyl)-4-(methylsulfonylmethyl)benzamide
PubChem CID86895858
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC NameN-benzyl-N-(5-chloro-2-cyanophenyl)-4-(methylsulfonylmethyl)benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)N(Cc2ccccc2)c2cc(Cl)ccc2C#N)cc1
InChIInChI=1S/C23H19ClN2O3S/c1-30(28,29)16-18-7-9-19(10-8-18)23(27)26(15-17-5-3-2-4-6-17)22-13-21(24)12-11-20(22)14-25/h2-13H,15-16H2,1H3
InChIKeyIQXBPDYMGUOZPW-UHFFFAOYSA-N
XLogP4.60
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-N-methyl-4-(methylsulfonylmethyl)benzamide
CID 31987355
2-[benzyl(methyl)amino]-4-chlorobenzonitrile
CID 55180617
N-benzyl-N-(5-chloro-2-cyanophenyl)-2-ethylcyclopentane-1-carboxamide
CID 166327412
N-benzyl-4-(methylsulfonylmethyl)-N-propan-2-ylbenzamide
CID 30099628
N-benzyl-4-(methylsulfonylmethyl)-N-propylbenzamide
CID 78781600
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-4-(methylsulfonylmethyl)benzamide
CID 9183059
N-benzyl-4-chloro-N-phenylbenzamide
CID 20787883
N-benzyl-4-cyano-N-[2-(2-phenylethynyl)phenyl]benzamide
CID 166175709
N-benzyl-N-(5-chloro-2-cyanophenyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 86890740
(4-chlorophenyl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 18779913
3-[(N-(4-chlorobenzoyl)-2-ethylanilino)methyl]benzoic acid
CID 84558995
3-(5-chloro-2-cyano-N-ethylanilino)propanoic acid
CID 55181834

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(5-chloro-2-cyanophenyl)-4-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-benzyl-N-(5-chloro-2-cyanophenyl)-4-(methylsulfonylmethyl)benzamide (CID 86895858) is N-benzyl-N-(5-chloro-2-cyanophenyl)-4-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-benzyl-N-(5-chloro-2-cyanophenyl)-4-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-benzyl-N-(5-chloro-2-cyanophenyl)-4-(methylsulfonylmethyl)benzamide is CS(=O)(=O)Cc1ccc(C(=O)N(Cc2ccccc2)c2cc(Cl)ccc2C#N)cc1.
What is the InChIKey of N-benzyl-N-(5-chloro-2-cyanophenyl)-4-(methylsulfonylmethyl)benzamide?
The InChIKey is IQXBPDYMGUOZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c1-30(28,29)16-18-7-9-19(10-8-18)23(27)26(15-17-5-3-2-4-6-17)22-13-21(24)12-11-20(22)14-25/h2-13H,15-16H2,1H3.
What are the key properties of N-benzyl-N-(5-chloro-2-cyanophenyl)-4-(methylsulfonylmethyl)benzamide?
N-benzyl-N-(5-chloro-2-cyanophenyl)-4-(methylsulfonylmethyl)benzamide has a molecular weight of 438.94 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(5-chloro-2-cyanophenyl)-4-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 86895858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).