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

C24H24N2O3S — CID 1000735

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

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

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide (PubChem CID 1000735) 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]-4-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide
PubChem CID1000735
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccccc2)cc1
InChIInChI=1S/C24H24N2O3S/c1-19-11-13-23(14-12-19)30(28,29)26(22-9-3-2-4-10-22)18-24(27)25-16-15-20-7-5-6-8-21(20)17-25/h2-14H,15-18H2,1H3
InChIKeyNZPWXZLBBDPWPY-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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Related Compounds

N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 2357612
4-methyl-N-(2-morpholin-4-yl-2-oxoethyl)-N-phenylbenzenesulfonamide
CID 4525809
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)benzenesulfonamide
CID 51343226
4-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide
CID 1142876
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methoxy-5-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 1251467
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 2412874
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)benzenesulfonamide
CID 2898690
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide
CID 24609017
N-(4-methylphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1000741
N-(4-fluorophenyl)-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1009849
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464642

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide (CID 1000735) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccccc2)cc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide?
The InChIKey is NZPWXZLBBDPWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-19-11-13-23(14-12-19)30(28,29)26(22-9-3-2-4-10-22)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]-4-methyl-N-phenylbenzenesulfonamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide 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]-4-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 1000735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).