N-[[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide

C24H16ClF3N2O3S — CID 155109654

IUPACN-[[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)cc1)c1ccc2ccncc2c1
InChIInChI=1S/C24H16ClF3N2O3S/c25-21-12-19(24(26,27)28)5-8-22(21)34(32,33)20-6-1-15(2-7-20)13-30-23(31)17-4-3-16-9-10-29-14-18(16)11-17/h1-12,14H,13H2,(H,30,31)
InChIKeyIATQVRZKHHIORW-UHFFFAOYSA-N
MW504.92 g/mol
LogP5.67
Rot. Bonds5

About N-[[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide

N-[[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide (PubChem CID 155109654) has the molecular formula C24H16ClF3N2O3S and a molecular weight of 504.92 g/mol. Its IUPAC name is N-[[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide
PubChem CID155109654
Molecular FormulaC24H16ClF3N2O3S
Molecular Weight504.92 g/mol
Exact Mass504.05
IUPAC NameN-[[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)cc1)c1ccc2ccncc2c1
InChIInChI=1S/C24H16ClF3N2O3S/c25-21-12-19(24(26,27)28)5-8-22(21)34(32,33)20-6-1-15(2-7-20)13-30-23(31)17-4-3-16-9-10-29-14-18(16)11-17/h1-12,14H,13H2,(H,30,31)
InChIKeyIATQVRZKHHIORW-UHFFFAOYSA-N
XLogP5.67
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.92
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(1-methylindazol-6-yl)sulfonylphenyl]methyl]isoquinoline-7-carboxamide
CID 138592982
N-[[4-(2-chloro-4-methylphenyl)sulfonylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide
CID 66609129
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
4-chloro-3-(trifluoromethoxy)-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]benzamide
CID 87765289
N-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 66611916
4-chloro-3-(dimethylsulfamoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052704
N-[[4-(benzenesulfonyl)phenyl]methyl]-3H-imidazo[4,5-c]pyridine-2-carboxamide;N-[[4-[2,4-bis(trifluoromethyl)phenyl]sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
CID 88919834
N-[[4-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 66613869
N-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]furo[2,3-c]pyridine-2-carboxamide
CID 90013163
N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 108759301
N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 71822071
4-(difluoromethylsulfonyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 25402418

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide?
The IUPAC name of N-[[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide (CID 155109654) is N-[[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide.
What is the SMILES notation for N-[[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide?
The canonical SMILES for N-[[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)cc1)c1ccc2ccncc2c1.
What is the InChIKey of N-[[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide?
The InChIKey is IATQVRZKHHIORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N2O3S/c25-21-12-19(24(26,27)28)5-8-22(21)34(32,33)20-6-1-15(2-7-20)13-30-23(31)17-4-3-16-9-10-29-14-18(16)11-17/h1-12,14H,13H2,(H,30,31).
What are the key properties of N-[[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide?
N-[[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide has a molecular weight of 504.92 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]isoquinoline-7-carboxamide is sourced from PubChem (CID 155109654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).