6-[3-[2-(benzenesulfonyl)ethyl-methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one

C21H24N2O5S — CID 10364598

IUPAC6-[3-[2-(benzenesulfonyl)ethyl-methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one
SMILESCN(CCS(=O)(=O)c1ccccc1)CC(O)COc1ccc2[nH]c(=O)ccc2c1
InChIInChI=1S/C21H24N2O5S/c1-23(11-12-29(26,27)19-5-3-2-4-6-19)14-17(24)15-28-18-8-9-20-16(13-18)7-10-21(25)22-20/h2-10,13,17,24H,11-12,14-15H2,1H3,(H,22,25)
InChIKeyGJPUVBMIMNLPES-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.67
Rot. Bonds9

About 6-[3-[2-(benzenesulfonyl)ethyl-methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one

6-[3-[2-(benzenesulfonyl)ethyl-methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one (PubChem CID 10364598) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 6-[3-[2-(benzenesulfonyl)ethyl-methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[3-[2-(benzenesulfonyl)ethyl-methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one
PubChem CID10364598
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name6-[3-[2-(benzenesulfonyl)ethyl-methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one
SMILESCN(CCS(=O)(=O)c1ccccc1)CC(O)COc1ccc2[nH]c(=O)ccc2c1
InChIInChI=1S/C21H24N2O5S/c1-23(11-12-29(26,27)19-5-3-2-4-6-19)14-17(24)15-28-18-8-9-20-16(13-18)7-10-21(25)22-20/h2-10,13,17,24H,11-12,14-15H2,1H3,(H,22,25)
InChIKeyGJPUVBMIMNLPES-UHFFFAOYSA-N
XLogP1.67
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-(benzenesulfonyl)ethyl-methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one?
The IUPAC name of 6-[3-[2-(benzenesulfonyl)ethyl-methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one (CID 10364598) is 6-[3-[2-(benzenesulfonyl)ethyl-methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one.
What is the SMILES notation for 6-[3-[2-(benzenesulfonyl)ethyl-methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one?
The canonical SMILES for 6-[3-[2-(benzenesulfonyl)ethyl-methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one is CN(CCS(=O)(=O)c1ccccc1)CC(O)COc1ccc2[nH]c(=O)ccc2c1.
What is the InChIKey of 6-[3-[2-(benzenesulfonyl)ethyl-methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one?
The InChIKey is GJPUVBMIMNLPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-23(11-12-29(26,27)19-5-3-2-4-6-19)14-17(24)15-28-18-8-9-20-16(13-18)7-10-21(25)22-20/h2-10,13,17,24H,11-12,14-15H2,1H3,(H,22,25).
What are the key properties of 6-[3-[2-(benzenesulfonyl)ethyl-methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one?
6-[3-[2-(benzenesulfonyl)ethyl-methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one has a molecular weight of 416.50 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-(benzenesulfonyl)ethyl-methylamino]-2-hydroxypropoxy]-1H-quinolin-2-one is sourced from PubChem (CID 10364598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).