N-(3-chloro-4-isocyanophenyl)-5-cyano-2-methylsulfonylbenzamide

C16H10ClN3O3S — CID 176791300

IUPACN-(3-chloro-4-isocyanophenyl)-5-cyano-2-methylsulfonylbenzamide
SMILES[C-]#[N+]c1ccc(NC(=O)c2cc(C#N)ccc2S(C)(=O)=O)cc1Cl
InChIInChI=1S/C16H10ClN3O3S/c1-19-14-5-4-11(8-13(14)17)20-16(21)12-7-10(9-18)3-6-15(12)24(2,22)23/h3-8H,2H3,(H,20,21)
InChIKeyWBBYCEZDMWKSEN-UHFFFAOYSA-N
MW359.79 g/mol
LogP3.42
Rot. Bonds3

About N-(3-chloro-4-isocyanophenyl)-5-cyano-2-methylsulfonylbenzamide

N-(3-chloro-4-isocyanophenyl)-5-cyano-2-methylsulfonylbenzamide (PubChem CID 176791300) has the molecular formula C16H10ClN3O3S and a molecular weight of 359.79 g/mol. Its IUPAC name is N-(3-chloro-4-isocyanophenyl)-5-cyano-2-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-isocyanophenyl)-5-cyano-2-methylsulfonylbenzamide
PubChem CID176791300
Molecular FormulaC16H10ClN3O3S
Molecular Weight359.79 g/mol
Exact Mass359.01
IUPAC NameN-(3-chloro-4-isocyanophenyl)-5-cyano-2-methylsulfonylbenzamide
SMILES[C-]#[N+]c1ccc(NC(=O)c2cc(C#N)ccc2S(C)(=O)=O)cc1Cl
InChIInChI=1S/C16H10ClN3O3S/c1-19-14-5-4-11(8-13(14)17)20-16(21)12-7-10(9-18)3-6-15(12)24(2,22)23/h3-8H,2H3,(H,20,21)
InChIKeyWBBYCEZDMWKSEN-UHFFFAOYSA-N
XLogP3.42
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(4-cyanophenyl)-5-methylsulfonylbenzamide
CID 26289868
2-bromo-N-(3-chloro-4-isocyanophenyl)-2-methylpropanamide
CID 58553088
(2R)-N-(3-chloro-4-isocyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 123406953
2-chloro-N-(3-cyano-4-methylsulfonylphenyl)-4,5-difluorobenzamide
CID 2769249
4-chloro-N-(3-chloro-4-cyanophenyl)-3-methylsulfonylbenzamide
CID 26699911
(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane
CID 160756711
N'-(3-chloro-4-methylphenyl)-N-(4-cyanophenyl)propanediamide
CID 108955295
2-chloro-N-(4-cyanophenyl)-4-methylbenzamide
CID 885545
4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109050028
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724580
2-chloro-N-(3-cyanophenyl)-5-(dimethylsulfamoyl)benzamide
CID 2707587
N'-(3-chloro-4-methoxyphenyl)-N-(4-cyanophenyl)propanediamide
CID 108955433

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-isocyanophenyl)-5-cyano-2-methylsulfonylbenzamide?
The IUPAC name of N-(3-chloro-4-isocyanophenyl)-5-cyano-2-methylsulfonylbenzamide (CID 176791300) is N-(3-chloro-4-isocyanophenyl)-5-cyano-2-methylsulfonylbenzamide.
What is the SMILES notation for N-(3-chloro-4-isocyanophenyl)-5-cyano-2-methylsulfonylbenzamide?
The canonical SMILES for N-(3-chloro-4-isocyanophenyl)-5-cyano-2-methylsulfonylbenzamide is [C-]#[N+]c1ccc(NC(=O)c2cc(C#N)ccc2S(C)(=O)=O)cc1Cl.
What is the InChIKey of N-(3-chloro-4-isocyanophenyl)-5-cyano-2-methylsulfonylbenzamide?
The InChIKey is WBBYCEZDMWKSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O3S/c1-19-14-5-4-11(8-13(14)17)20-16(21)12-7-10(9-18)3-6-15(12)24(2,22)23/h3-8H,2H3,(H,20,21).
What are the key properties of N-(3-chloro-4-isocyanophenyl)-5-cyano-2-methylsulfonylbenzamide?
N-(3-chloro-4-isocyanophenyl)-5-cyano-2-methylsulfonylbenzamide has a molecular weight of 359.79 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-isocyanophenyl)-5-cyano-2-methylsulfonylbenzamide is sourced from PubChem (CID 176791300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).