N-[4-isoquinolin-4-yl-3-(trifluoromethyl)phenyl]methanesulfonamide

C17H13F3N2O2S — CID 56654384

IUPACN-[4-isoquinolin-4-yl-3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2cncc3ccccc23)c(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N2O2S/c1-25(23,24)22-12-6-7-14(16(8-12)17(18,19)20)15-10-21-9-11-4-2-3-5-13(11)15/h2-10,22H,1H3
InChIKeyCXXLHUCGEXWBBU-UHFFFAOYSA-N
MW366.36 g/mol
LogP4.29
Rot. Bonds3

About N-[4-isoquinolin-4-yl-3-(trifluoromethyl)phenyl]methanesulfonamide

N-[4-isoquinolin-4-yl-3-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 56654384) has the molecular formula C17H13F3N2O2S and a molecular weight of 366.36 g/mol. Its IUPAC name is N-[4-isoquinolin-4-yl-3-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-isoquinolin-4-yl-3-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID56654384
Molecular FormulaC17H13F3N2O2S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC NameN-[4-isoquinolin-4-yl-3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2cncc3ccccc23)c(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N2O2S/c1-25(23,24)22-12-6-7-14(16(8-12)17(18,19)20)15-10-21-9-11-4-2-3-5-13(11)15/h2-10,22H,1H3
InChIKeyCXXLHUCGEXWBBU-UHFFFAOYSA-N
XLogP4.29
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-isoquinolin-4-yl-3-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-isoquinolin-4-yl-3-(trifluoromethyl)phenyl]methanesulfonamide (CID 56654384) is N-[4-isoquinolin-4-yl-3-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-isoquinolin-4-yl-3-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-isoquinolin-4-yl-3-(trifluoromethyl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2cncc3ccccc23)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-isoquinolin-4-yl-3-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is CXXLHUCGEXWBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S/c1-25(23,24)22-12-6-7-14(16(8-12)17(18,19)20)15-10-21-9-11-4-2-3-5-13(11)15/h2-10,22H,1H3.
What are the key properties of N-[4-isoquinolin-4-yl-3-(trifluoromethyl)phenyl]methanesulfonamide?
N-[4-isoquinolin-4-yl-3-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 366.36 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-isoquinolin-4-yl-3-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 56654384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).