1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C19H29N3O3S — CID 113073014

IUPAC1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCCC(C)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)CC1
InChIInChI=1S/C19H29N3O3S/c1-4-15(2)20-10-12-21(13-11-20)26(24,25)18-7-8-19-17(14-18)6-5-9-22(19)16(3)23/h7-8,14-15H,4-6,9-13H2,1-3H3
InChIKeyHTRXHSKHQBKWOU-UHFFFAOYSA-N
MW379.53 g/mol
LogP2.09
Rot. Bonds4

About 1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 113073014) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID113073014
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCCC(C)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)CC1
InChIInChI=1S/C19H29N3O3S/c1-4-15(2)20-10-12-21(13-11-20)26(24,25)18-7-8-19-17(14-18)6-5-9-22(19)16(3)23/h7-8,14-15H,4-6,9-13H2,1-3H3
InChIKeyHTRXHSKHQBKWOU-UHFFFAOYSA-N
XLogP2.09
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

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Related Compounds

1-[6-(4-propan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 113072690
1-[6-(4-propylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 46361608
4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazine-1-carbaldehyde
CID 113098087
1-acetyl-N-butan-2-yl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 60681169
1-(6-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 117031946
2-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 24653674
(3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[(2S)-butan-2-yl]piperidine-3-carboxamide
CID 92714855
3-methyl-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 134060030
1-[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 3647350
1-[6-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 16582502
1-[4-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]piperazin-1-yl]propan-2-one
CID 110665636
1-[6-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 3241021

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 113073014) is 1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CCC(C)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)CC1.
What is the InChIKey of 1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is HTRXHSKHQBKWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-4-15(2)20-10-12-21(13-11-20)26(24,25)18-7-8-19-17(14-18)6-5-9-22(19)16(3)23/h7-8,14-15H,4-6,9-13H2,1-3H3.
What are the key properties of 1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 379.53 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 113073014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).