2-(4-benzylsulfonylpiperazin-1-yl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C23H29N3O3S — CID 38817011

IUPAC2-(4-benzylsulfonylpiperazin-1-yl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESC[C@H]1CCc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C23H29N3O3S/c1-19-11-12-21-9-5-6-10-22(21)26(19)23(27)17-24-13-15-25(16-14-24)30(28,29)18-20-7-3-2-4-8-20/h2-10,19H,11-18H2,1H3/t19-/m0/s1
InChIKeyOCTJFHOEEAHIPX-IBGZPJMESA-N
MW427.57 g/mol
LogP2.50
Rot. Bonds5

About 2-(4-benzylsulfonylpiperazin-1-yl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

2-(4-benzylsulfonylpiperazin-1-yl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 38817011) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-(4-benzylsulfonylpiperazin-1-yl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-benzylsulfonylpiperazin-1-yl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID38817011
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name2-(4-benzylsulfonylpiperazin-1-yl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESC[C@H]1CCc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C23H29N3O3S/c1-19-11-12-21-9-5-6-10-22(21)26(19)23(27)17-24-13-15-25(16-14-24)30(28,29)18-20-7-3-2-4-8-20/h2-10,19H,11-18H2,1H3/t19-/m0/s1
InChIKeyOCTJFHOEEAHIPX-IBGZPJMESA-N
XLogP2.50
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-benzylsulfonylpiperazin-1-yl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

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Related Compounds

1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[3-methyl-4-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 55627224
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 55915644
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]-1,4-diazepan-1-yl]ethanone
CID 3438367
(2S)-1-[2-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]piperidine-2-carboxamide
CID 98701052
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 120771508
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-methylpiperidin-1-yl)ethanone
CID 5296275
3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 36690377
5-fluoro-1-[2-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]pyridin-2-one
CID 99831437
2-(4-benzylsulfonylpiperazin-1-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9443779
2-(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 95322875
2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55686496

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 2-(4-benzylsulfonylpiperazin-1-yl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 38817011) is 2-(4-benzylsulfonylpiperazin-1-yl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 2-(4-benzylsulfonylpiperazin-1-yl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 2-(4-benzylsulfonylpiperazin-1-yl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is C[C@H]1CCc2ccccc2N1C(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylsulfonylpiperazin-1-yl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is OCTJFHOEEAHIPX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-19-11-12-21-9-5-6-10-22(21)26(19)23(27)17-24-13-15-25(16-14-24)30(28,29)18-20-7-3-2-4-8-20/h2-10,19H,11-18H2,1H3/t19-/m0/s1.
What are the key properties of 2-(4-benzylsulfonylpiperazin-1-yl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
2-(4-benzylsulfonylpiperazin-1-yl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 427.57 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonylpiperazin-1-yl)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 38817011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).