1-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylsulfonylisoquinoline-6-carboxamide

C18H12ClF3N2O3S — CID 155521282

IUPAC1-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylsulfonylisoquinoline-6-carboxamide
SMILESCS(=O)(=O)NC(=O)c1ccc2c(-c3ccc(C(F)(F)F)c(Cl)c3)nccc2c1
InChIInChI=1S/C18H12ClF3N2O3S/c1-28(26,27)24-17(25)12-2-4-13-10(8-12)6-7-23-16(13)11-3-5-14(15(19)9-11)18(20,21)22/h2-9H,1H3,(H,24,25)
InChIKeyCONXPSOEIRZIBT-UHFFFAOYSA-N
MW428.82 g/mol
LogP4.26
Rot. Bonds3

About 1-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylsulfonylisoquinoline-6-carboxamide

1-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylsulfonylisoquinoline-6-carboxamide (PubChem CID 155521282) has the molecular formula C18H12ClF3N2O3S and a molecular weight of 428.82 g/mol. Its IUPAC name is 1-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylsulfonylisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylsulfonylisoquinoline-6-carboxamide
PubChem CID155521282
Molecular FormulaC18H12ClF3N2O3S
Molecular Weight428.82 g/mol
Exact Mass428.02
IUPAC Name1-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylsulfonylisoquinoline-6-carboxamide
SMILESCS(=O)(=O)NC(=O)c1ccc2c(-c3ccc(C(F)(F)F)c(Cl)c3)nccc2c1
InChIInChI=1S/C18H12ClF3N2O3S/c1-28(26,27)24-17(25)12-2-4-13-10(8-12)6-7-23-16(13)11-3-5-14(15(19)9-11)18(20,21)22/h2-9H,1H3,(H,24,25)
InChIKeyCONXPSOEIRZIBT-UHFFFAOYSA-N
XLogP4.26
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.82
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10550080, Example 11
CID 132020480
1-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
CID 50923442
1-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
CID 50923444
1-(2-chlorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
CID 50923585
4-chloro-N-(diaminomethylidene)-1-(2,6-difluorophenyl)isoquinoline-7-carboxamide
CID 50923586
4-chloro-N-(diaminomethylidene)-1-(2,4-difluorophenyl)isoquinoline-7-carboxamide
CID 50923724
3-chloro-N-[(1-ethylsulfonylpyrrol-2-yl)methyl]-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)benzamide
CID 89879833
4-(5-Chloro-6-(3,5-difluorophenyl)-3-
CID 117993930
US9663508, Example 835
CID 122422388
4-[2-(3-Chlorophenyl)acetamido]isoquinoline-6-carboxamide
CID 169408367
N-[[(2S)-1-[6-(2-chloro-4-fluorophenyl)quinoline-4-carbonyl]pyrrolidin-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 177649245
4-[[2-(3-Chlorophenyl)acetyl]amino]isoquinoline-7-carboxamide
CID 169423219

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylsulfonylisoquinoline-6-carboxamide?
The IUPAC name of 1-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylsulfonylisoquinoline-6-carboxamide (CID 155521282) is 1-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylsulfonylisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylsulfonylisoquinoline-6-carboxamide?
The canonical SMILES for 1-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylsulfonylisoquinoline-6-carboxamide is CS(=O)(=O)NC(=O)c1ccc2c(-c3ccc(C(F)(F)F)c(Cl)c3)nccc2c1.
What is the InChIKey of 1-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylsulfonylisoquinoline-6-carboxamide?
The InChIKey is CONXPSOEIRZIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O3S/c1-28(26,27)24-17(25)12-2-4-13-10(8-12)6-7-23-16(13)11-3-5-14(15(19)9-11)18(20,21)22/h2-9H,1H3,(H,24,25).
What are the key properties of 1-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylsulfonylisoquinoline-6-carboxamide?
1-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylsulfonylisoquinoline-6-carboxamide has a molecular weight of 428.82 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(trifluoromethyl)phenyl]-N-methylsulfonylisoquinoline-6-carboxamide is sourced from PubChem (CID 155521282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).