1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide

C24H27N3O4S — CID 20859099

IUPAC1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
SMILESCc1ccc(CCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)cc1
InChIInChI=1S/C24H27N3O4S/c1-17-5-7-18(8-6-17)11-12-25-24(29)21-16-26(2)22-10-9-19(15-20(22)23(21)28)32(30,31)27-13-3-4-14-27/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,25,29)
InChIKeyBSXFKTDYAVPDQF-UHFFFAOYSA-N
MW453.56 g/mol
LogP2.60
Rot. Bonds6

About 1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide

1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide (PubChem CID 20859099) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
PubChem CID20859099
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
SMILESCc1ccc(CCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)cc1
InChIInChI=1S/C24H27N3O4S/c1-17-5-7-18(8-6-17)11-12-25-24(29)21-16-26(2)22-10-9-19(15-20(22)23(21)28)32(30,31)27-13-3-4-14-27/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,25,29)
InChIKeyBSXFKTDYAVPDQF-UHFFFAOYSA-N
XLogP2.60
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859102
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 3237700
6-(azepan-1-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
CID 22427070
N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859257
4-methyl-N-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]benzamide
CID 30125482
1-methyl-4-oxo-N,N-dipropyl-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 15996290
6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide
CID 20859308
6-(azepan-1-ylsulfonyl)-N-(2,3-dimethylcyclohexyl)-1-methyl-4-oxoquinoline-3-carboxamide
CID 20859157
(2S)-2-methyl-9-oxo-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 100801670
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-4-oxoquinoline-3-carboxamide
CID 20859199
1-ethyl-6-morpholin-4-ylsulfonyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide
CID 131841686
2-chloro-N-[2-(4-fluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 4002004

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide?
The IUPAC name of 1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide (CID 20859099) is 1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide?
The canonical SMILES for 1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide is Cc1ccc(CCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)cc1.
What is the InChIKey of 1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide?
The InChIKey is BSXFKTDYAVPDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-17-5-7-18(8-6-17)11-12-25-24(29)21-16-26(2)22-10-9-19(15-20(22)23(21)28)32(30,31)27-13-3-4-14-27/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,25,29).
What are the key properties of 1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide?
1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide is sourced from PubChem (CID 20859099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).