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

C21H16ClF3N2O3S — CID 70663342

IUPACN-[4-(2-chlorophenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1)c1cnccc1-c1ccccc1Cl
InChIInChI=1S/C21H16ClF3N2O3S/c1-27(19-12-26-8-7-17(19)16-5-3-4-6-18(16)22)20(28)13-9-14(21(23,24)25)11-15(10-13)31(2,29)30/h3-12H,1-2H3
InChIKeyMFOXRFMPEZEREV-UHFFFAOYSA-N
MW468.88 g/mol
LogP5.10
Rot. Bonds4

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

N-[4-(2-chlorophenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide (PubChem CID 70663342) has the molecular formula C21H16ClF3N2O3S and a molecular weight of 468.88 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide
PubChem CID70663342
Molecular FormulaC21H16ClF3N2O3S
Molecular Weight468.88 g/mol
Exact Mass468.05
IUPAC NameN-[4-(2-chlorophenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1)c1cnccc1-c1ccccc1Cl
InChIInChI=1S/C21H16ClF3N2O3S/c1-27(19-12-26-8-7-17(19)16-5-3-4-6-18(16)22)20(28)13-9-14(21(23,24)25)11-15(10-13)31(2,29)30/h3-12H,1-2H3
InChIKeyMFOXRFMPEZEREV-UHFFFAOYSA-N
XLogP5.10
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.88
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-chloro-3-pyridinyl)-3-fluoro-4-(2-methylpropylsulfonyl)benzamide
CID 18378784
N-(6-chloro-3-pyridinyl)-3-fluoro-4-[(4-fluorophenyl)methylsulfonyl]benzamide
CID 18378797
N-(4-chloro-3-(pyridin-2-yl)phenyl)-3-(methylsulfonyl)benzamide
CID 45485696
Cambridge id 6674142
CID 1117984
[4-(4-Chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 70685475
N-(6-chloro-3-pyridinyl)-3-fluoro-4-(4-fluorophenyl)sulfonylbenzamide
CID 70692536
2-(4-Chlorophenyl)-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-2-pyridin-3-ylethanone
CID 76321102
3-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-N-methylbenzamide
CID 141754979
2-chloro-N-phenyl-5-[(3-pyridinylamino)sulfonyl]benzamide
CID 1217158
US10385022, Example 78
CID 60196805
N-[4-(2-Chloro-phenyl)-pyridin-3-yl]-N-(2,2,2-trifluoro-ethyl)-3,5-bis-trifluoromethyl-benzamide
CID 60196999
3-Chloro-N-methyl-N-(4-o-tolyl-pyridin-3-yl)-4-trifluoromethyl-benzamide
CID 60197001

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(2-chlorophenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide (CID 70663342) is N-[4-(2-chlorophenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(2-chlorophenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(2-chlorophenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide is CN(C(=O)c1cc(C(F)(F)F)cc(S(C)(=O)=O)c1)c1cnccc1-c1ccccc1Cl.
What is the InChIKey of N-[4-(2-chlorophenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
The InChIKey is MFOXRFMPEZEREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O3S/c1-27(19-12-26-8-7-17(19)16-5-3-4-6-18(16)22)20(28)13-9-14(21(23,24)25)11-15(10-13)31(2,29)30/h3-12H,1-2H3.
What are the key properties of N-[4-(2-chlorophenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide?
N-[4-(2-chlorophenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide has a molecular weight of 468.88 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)-3-pyridinyl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 70663342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).