1-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

C24H31N3O3S — CID 20855824

IUPAC1-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)ccc21
InChIInChI=1S/C24H31N3O3S/c1-4-24(28)27-11-5-6-20-17-21(9-10-22(20)27)31(29,30)26-14-12-25(13-15-26)23-16-18(2)7-8-19(23)3/h7-10,16-17H,4-6,11-15H2,1-3H3
InChIKeyVASZPRVIVAGRMM-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.50
Rot. Bonds4

About 1-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

1-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (PubChem CID 20855824) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
PubChem CID20855824
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name1-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)ccc21
InChIInChI=1S/C24H31N3O3S/c1-4-24(28)27-11-5-6-20-17-21(9-10-22(20)27)31(29,30)26-14-12-25(13-15-26)23-16-18(2)7-8-19(23)3/h7-10,16-17H,4-6,11-15H2,1-3H3
InChIKeyVASZPRVIVAGRMM-UHFFFAOYSA-N
XLogP3.50
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclobutyl-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 20853258
1-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 785540
3-methyl-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 134060030
1-[5-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
CID 3238399
2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 26466084
N-(2,4-dimethylphenyl)-1-propanoyl-2,3-dihydroindole-5-sulfonamide
CID 15995314
1-[6-(2-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 15997303
1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 650477
1-(4-tert-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)piperazine
CID 2192290
1-(2,5-dimethylphenyl)-N-(1-propanoyl-3,4-dihydro-2H-quinolin-6-yl)methanesulfonamide
CID 43955721
1-[6-(4-propylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 46361608
1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 16582502

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The IUPAC name of 1-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (CID 20855824) is 1-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.
What is the SMILES notation for 1-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The canonical SMILES for 1-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is CCC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)ccc21.
What is the InChIKey of 1-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The InChIKey is VASZPRVIVAGRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-4-24(28)27-11-5-6-20-17-21(9-10-22(20)27)31(29,30)26-14-12-25(13-15-26)23-16-18(2)7-8-19(23)3/h7-10,16-17H,4-6,11-15H2,1-3H3.
What are the key properties of 1-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
1-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one has a molecular weight of 441.60 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is sourced from PubChem (CID 20855824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).