N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]-2-phenylethanesulfonamide

C22H28N2O3S — CID 16927652

IUPACN-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]-2-phenylethanesulfonamide
SMILESCC(C)CCN1C(=O)CCc2cc(NS(=O)(=O)CCc3ccccc3)ccc21
InChIInChI=1S/C22H28N2O3S/c1-17(2)12-14-24-21-10-9-20(16-19(21)8-11-22(24)25)23-28(26,27)15-13-18-6-4-3-5-7-18/h3-7,9-10,16-17,23H,8,11-15H2,1-2H3
InChIKeyZBVQSHZDGFGTTK-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.00
Rot. Bonds8

About N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]-2-phenylethanesulfonamide

N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]-2-phenylethanesulfonamide (PubChem CID 16927652) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]-2-phenylethanesulfonamide
PubChem CID16927652
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]-2-phenylethanesulfonamide
SMILESCC(C)CCN1C(=O)CCc2cc(NS(=O)(=O)CCc3ccccc3)ccc21
InChIInChI=1S/C22H28N2O3S/c1-17(2)12-14-24-21-10-9-20(16-19(21)8-11-22(24)25)23-28(26,27)15-13-18-6-4-3-5-7-18/h3-7,9-10,16-17,23H,8,11-15H2,1-2H3
InChIKeyZBVQSHZDGFGTTK-UHFFFAOYSA-N
XLogP4.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]-2-phenylethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]-2-phenylethanesulfonamide?
The IUPAC name of N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]-2-phenylethanesulfonamide (CID 16927652) is N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]-2-phenylethanesulfonamide.
What is the SMILES notation for N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]-2-phenylethanesulfonamide?
The canonical SMILES for N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]-2-phenylethanesulfonamide is CC(C)CCN1C(=O)CCc2cc(NS(=O)(=O)CCc3ccccc3)ccc21.
What is the InChIKey of N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]-2-phenylethanesulfonamide?
The InChIKey is ZBVQSHZDGFGTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-17(2)12-14-24-21-10-9-20(16-19(21)8-11-22(24)25)23-28(26,27)15-13-18-6-4-3-5-7-18/h3-7,9-10,16-17,23H,8,11-15H2,1-2H3.
What are the key properties of N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]-2-phenylethanesulfonamide?
N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]-2-phenylethanesulfonamide has a molecular weight of 400.54 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]-2-phenylethanesulfonamide is sourced from PubChem (CID 16927652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).