N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(cyanomethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide

C22H15ClF3N3O3S — CID 86670813

IUPACN-[4-(2-chlorophenyl)-3-pyridinyl]-N-(cyanomethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)N(CC#N)c2cnccc2-c2ccccc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C22H15ClF3N3O3S/c1-33(31,32)16-11-14(10-15(12-16)22(24,25)26)21(30)29(9-7-27)20-13-28-8-6-18(20)17-4-2-3-5-19(17)23/h2-6,8,10-13H,9H2,1H3
InChIKeyCBVIEVQYYRELSF-UHFFFAOYSA-N
MW493.89 g/mol
LogP4.99
Rot. Bonds5

About N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(cyanomethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide

N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(cyanomethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide (PubChem CID 86670813) has the molecular formula C22H15ClF3N3O3S and a molecular weight of 493.89 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(cyanomethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)-3-pyridinyl]-N-(cyanomethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide
PubChem CID86670813
Molecular FormulaC22H15ClF3N3O3S
Molecular Weight493.89 g/mol
Exact Mass493.05
IUPAC NameN-[4-(2-chlorophenyl)-3-pyridinyl]-N-(cyanomethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)N(CC#N)c2cnccc2-c2ccccc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C22H15ClF3N3O3S/c1-33(31,32)16-11-14(10-15(12-16)22(24,25)26)21(30)29(9-7-27)20-13-28-8-6-18(20)17-4-2-3-5-19(17)23/h2-6,8,10-13H,9H2,1H3
InChIKeyCBVIEVQYYRELSF-UHFFFAOYSA-N
XLogP4.99
TPSA91.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.89
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(cyanomethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(cyanomethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide (CID 86670813) is N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(cyanomethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(cyanomethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(cyanomethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide is CS(=O)(=O)c1cc(C(=O)N(CC#N)c2cnccc2-c2ccccc2Cl)cc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(cyanomethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The InChIKey is CBVIEVQYYRELSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O3S/c1-33(31,32)16-11-14(10-15(12-16)22(24,25)26)21(30)29(9-7-27)20-13-28-8-6-18(20)17-4-2-3-5-19(17)23/h2-6,8,10-13H,9H2,1H3.
What are the key properties of N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(cyanomethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(cyanomethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide has a molecular weight of 493.89 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)-3-pyridinyl]-N-(cyanomethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 86670813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).