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

C22H17ClF3N3O4S — CID 70663387

IUPACN-(2-amino-2-oxoethyl)-N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)N(CC(N)=O)c2cnccc2-c2ccccc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17ClF3N3O4S/c1-34(32,33)15-9-13(8-14(10-15)22(24,25)26)21(31)29(12-20(27)30)19-11-28-7-6-17(19)16-4-2-3-5-18(16)23/h2-11H,12H2,1H3,(H2,27,30)
InChIKeyMNMLRQCVCQFGLW-UHFFFAOYSA-N
MW511.91 g/mol
LogP3.96
Rot. Bonds6

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

N-(2-amino-2-oxoethyl)-N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide (PubChem CID 70663387) has the molecular formula C22H17ClF3N3O4S and a molecular weight of 511.91 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
PubChem CID70663387
Molecular FormulaC22H17ClF3N3O4S
Molecular Weight511.91 g/mol
Exact Mass511.06
IUPAC NameN-(2-amino-2-oxoethyl)-N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)N(CC(N)=O)c2cnccc2-c2ccccc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17ClF3N3O4S/c1-34(32,33)15-9-13(8-14(10-15)22(24,25)26)21(31)29(12-20(27)30)19-11-28-7-6-17(19)16-4-2-3-5-18(16)23/h2-11H,12H2,1H3,(H2,27,30)
InChIKeyMNMLRQCVCQFGLW-UHFFFAOYSA-N
XLogP3.96
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.91
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 169423279
N-(6-chloro-3-pyridinyl)-3-fluoro-4-(2-methylpropylsulfonyl)benzamide
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US10385022, Example 78
CID 60196805

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide (CID 70663387) is N-(2-amino-2-oxoethyl)-N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide is CS(=O)(=O)c1cc(C(=O)N(CC(N)=O)c2cnccc2-c2ccccc2Cl)cc(C(F)(F)F)c1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The InChIKey is MNMLRQCVCQFGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O4S/c1-34(32,33)15-9-13(8-14(10-15)22(24,25)26)21(31)29(12-20(27)30)19-11-28-7-6-17(19)16-4-2-3-5-18(16)23/h2-11H,12H2,1H3,(H2,27,30).
What are the key properties of N-(2-amino-2-oxoethyl)-N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
N-(2-amino-2-oxoethyl)-N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide has a molecular weight of 511.91 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-N-[4-(2-chlorophenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 70663387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).