4-chloro-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide

C16H14ClF3N2O3S — CID 45104440

IUPAC4-chloro-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide
SMILESCc1cc(C(=O)NCCS(=O)(=O)c2ccc(C(F)(F)F)cn2)ccc1Cl
InChIInChI=1S/C16H14ClF3N2O3S/c1-10-8-11(2-4-13(10)17)15(23)21-6-7-26(24,25)14-5-3-12(9-22-14)16(18,19)20/h2-5,8-9H,6-7H2,1H3,(H,21,23)
InChIKeyHIEGRUYLQKZYQC-UHFFFAOYSA-N
MW406.81 g/mol
LogP3.27
Rot. Bonds5

About 4-chloro-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide

4-chloro-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide (PubChem CID 45104440) has the molecular formula C16H14ClF3N2O3S and a molecular weight of 406.81 g/mol. Its IUPAC name is 4-chloro-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide
PubChem CID45104440
Molecular FormulaC16H14ClF3N2O3S
Molecular Weight406.81 g/mol
Exact Mass406.04
IUPAC Name4-chloro-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide
SMILESCc1cc(C(=O)NCCS(=O)(=O)c2ccc(C(F)(F)F)cn2)ccc1Cl
InChIInChI=1S/C16H14ClF3N2O3S/c1-10-8-11(2-4-13(10)17)15(23)21-6-7-26(24,25)14-5-3-12(9-22-14)16(18,19)20/h2-5,8-9H,6-7H2,1H3,(H,21,23)
InChIKeyHIEGRUYLQKZYQC-UHFFFAOYSA-N
XLogP3.27
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.81
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Gsk3787
CID 2800647
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[(2-pyridin-2-ylsulfanylethylamino)methyl]piperidin-1-yl]methanone
CID 132257069
N-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide
CID 57388872
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
4-phenyl-N-[2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylethyl]benzamide
CID 45104340
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide
CID 2240335
2,4-dichloro-N-[2-(2-pyridinylthio)ethyl]benzamide
CID 2284724
4-chloro-N-(2-pyridin-2-ylsulfanylethyl)benzamide
CID 3117810
4-cyclohexyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide
CID 45104341
4-(2-methylpropyl)-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide
CID 45104342
2,4-dichloro-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide
CID 45104343

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide?
The IUPAC name of 4-chloro-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide (CID 45104440) is 4-chloro-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide?
The canonical SMILES for 4-chloro-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide is Cc1cc(C(=O)NCCS(=O)(=O)c2ccc(C(F)(F)F)cn2)ccc1Cl.
What is the InChIKey of 4-chloro-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide?
The InChIKey is HIEGRUYLQKZYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O3S/c1-10-8-11(2-4-13(10)17)15(23)21-6-7-26(24,25)14-5-3-12(9-22-14)16(18,19)20/h2-5,8-9H,6-7H2,1H3,(H,21,23).
What are the key properties of 4-chloro-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide?
4-chloro-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide has a molecular weight of 406.81 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl]benzamide is sourced from PubChem (CID 45104440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).