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

C24H24N2O3S — CID 999998

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H24N2O3S/c1-19-11-13-22(14-12-19)26(30(28,29)23-9-3-2-4-10-23)18-24(27)25-16-15-20-7-5-6-8-21(20)17-25/h2-14H,15-18H2,1H3
InChIKeyFLNMCYWWHVDYIM-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.78
Rot. Bonds5

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 999998) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)benzenesulfonamide
PubChem CID999998
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C24H24N2O3S/c1-19-11-13-22(14-12-19)26(30(28,29)23-9-3-2-4-10-23)18-24(27)25-16-15-20-7-5-6-8-21(20)17-25/h2-14H,15-18H2,1H3
InChIKeyFLNMCYWWHVDYIM-UHFFFAOYSA-N
XLogP3.78
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)benzenesulfonamide (CID 999998) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is FLNMCYWWHVDYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-19-11-13-22(14-12-19)26(30(28,29)23-9-3-2-4-10-23)18-24(27)25-16-15-20-7-5-6-8-21(20)17-25/h2-14H,15-18H2,1H3.
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)benzenesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 420.53 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 999998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).