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

C24H22ClFN2O3S — CID 988481

IUPAC4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]benzenesulfonamide
SMILESO=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H22ClFN2O3S/c25-21-9-11-22(12-10-21)32(30,31)28(16-20-7-3-4-8-23(20)26)17-24(29)27-14-13-18-5-1-2-6-19(18)15-27/h1-12H,13-17H2
InChIKeyXWBHPFVVVCGTOW-UHFFFAOYSA-N
MW472.97 g/mol
LogP4.25
Rot. Bonds6

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

4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 988481) has the molecular formula C24H22ClFN2O3S and a molecular weight of 472.97 g/mol. Its IUPAC name is 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]benzenesulfonamide
PubChem CID988481
Molecular FormulaC24H22ClFN2O3S
Molecular Weight472.97 g/mol
Exact Mass472.10
IUPAC Name4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]benzenesulfonamide
SMILESO=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H22ClFN2O3S/c25-21-9-11-22(12-10-21)32(30,31)28(16-20-7-3-4-8-23(20)26)17-24(29)27-14-13-18-5-1-2-6-19(18)15-27/h1-12H,13-17H2
InChIKeyXWBHPFVVVCGTOW-UHFFFAOYSA-N
XLogP4.25
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]benzenesulfonamide (CID 988481) is 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]benzenesulfonamide is O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is XWBHPFVVVCGTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O3S/c25-21-9-11-22(12-10-21)32(30,31)28(16-20-7-3-4-8-23(20)26)17-24(29)27-14-13-18-5-1-2-6-19(18)15-27/h1-12H,13-17H2.
What are the key properties of 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]benzenesulfonamide?
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 472.97 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 988481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).