N-[4-chloro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C17H14ClF3N2O3S — CID 169261160

IUPACN-[4-chloro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=C1c2ccccc2CCN1Cc1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H14ClF3N2O3S/c18-13-5-6-15(22-27(25,26)17(19,20)21)12(9-13)10-23-8-7-11-3-1-2-4-14(11)16(23)24/h1-6,9,22H,7-8,10H2
InChIKeyYPOLKIMPRBHVTA-UHFFFAOYSA-N
MW418.82 g/mol
LogP3.80
Rot. Bonds4

About N-[4-chloro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[4-chloro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 169261160) has the molecular formula C17H14ClF3N2O3S and a molecular weight of 418.82 g/mol. Its IUPAC name is N-[4-chloro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID169261160
Molecular FormulaC17H14ClF3N2O3S
Molecular Weight418.82 g/mol
Exact Mass418.04
IUPAC NameN-[4-chloro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=C1c2ccccc2CCN1Cc1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H14ClF3N2O3S/c18-13-5-6-15(22-27(25,26)17(19,20)21)12(9-13)10-23-8-7-11-3-1-2-4-14(11)16(23)24/h1-6,9,22H,7-8,10H2
InChIKeyYPOLKIMPRBHVTA-UHFFFAOYSA-N
XLogP3.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.82
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4-chloro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 169261160) is N-[4-chloro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide is O=C1c2ccccc2CCN1Cc1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is YPOLKIMPRBHVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O3S/c18-13-5-6-15(22-27(25,26)17(19,20)21)12(9-13)10-23-8-7-11-3-1-2-4-14(11)16(23)24/h1-6,9,22H,7-8,10H2.
What are the key properties of N-[4-chloro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[4-chloro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 418.82 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 169261160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).