N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide

C25H24ClFN2O3S — CID 1331400

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C25H24ClFN2O3S/c1-18-9-11-21(12-10-18)33(31,32)29(16-22-23(26)7-4-8-24(22)27)17-25(30)28-14-13-19-5-2-3-6-20(19)15-28/h2-12H,13-17H2,1H3
InChIKeyVSCDCENMIFYSQW-UHFFFAOYSA-N
MW487.00 g/mol
LogP4.56
Rot. Bonds6

About N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide

N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide (PubChem CID 1331400) has the molecular formula C25H24ClFN2O3S and a molecular weight of 487.00 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
PubChem CID1331400
Molecular FormulaC25H24ClFN2O3S
Molecular Weight487.00 g/mol
Exact Mass486.12
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)Cc2c(F)cccc2Cl)cc1
InChIInChI=1S/C25H24ClFN2O3S/c1-18-9-11-21(12-10-18)33(31,32)29(16-22-23(26)7-4-8-24(22)27)17-25(30)28-14-13-19-5-2-3-6-20(19)15-28/h2-12H,13-17H2,1H3
InChIKeyVSCDCENMIFYSQW-UHFFFAOYSA-N
XLogP4.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide (CID 1331400) is N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)Cc2c(F)cccc2Cl)cc1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide?
The InChIKey is VSCDCENMIFYSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O3S/c1-18-9-11-21(12-10-18)33(31,32)29(16-22-23(26)7-4-8-24(22)27)17-25(30)28-14-13-19-5-2-3-6-20(19)15-28/h2-12H,13-17H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide has a molecular weight of 487.00 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1331400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).