1-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one

C28H27N3O4S2 — CID 147912240

IUPAC1-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C28H27N3O4S2/c32-26(13-12-24-6-3-19-36-24)30-15-17-31(18-16-30)28(33)23-10-8-21(9-11-23)20-37(34,35)25-7-1-4-22-5-2-14-29-27(22)25/h1-11,14,19H,12-13,15-18,20H2
InChIKeyIGJBUKRXCPWLLA-UHFFFAOYSA-N
MW533.68 g/mol
LogP4.19
Rot. Bonds7

About 1-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one

1-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 147912240) has the molecular formula C28H27N3O4S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 1-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID147912240
Molecular FormulaC28H27N3O4S2
Molecular Weight533.68 g/mol
Exact Mass533.14
IUPAC Name1-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C28H27N3O4S2/c32-26(13-12-24-6-3-19-36-24)30-15-17-31(18-16-30)28(33)23-10-8-21(9-11-23)20-37(34,35)25-7-1-4-22-5-2-14-29-27(22)25/h1-11,14,19H,12-13,15-18,20H2
InChIKeyIGJBUKRXCPWLLA-UHFFFAOYSA-N
XLogP4.19
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.68
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one with MolForge

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Related Compounds

tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159932067
[4-(1-phenylethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 159349787
cyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone
CID 149279946
phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159052028
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 161069990
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 158170125
[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 148989727
[4-(4-ethylsulfanylphenyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 147841218
[4-[(3-isocyanophenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 147586583
[4-[(2-ethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 148859589
[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 159099032
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 149242846

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 147912240) is 1-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one is O=C(CCc1cccs1)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of 1-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is IGJBUKRXCPWLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S2/c32-26(13-12-24-6-3-19-36-24)30-15-17-31(18-16-30)28(33)23-10-8-21(9-11-23)20-37(34,35)25-7-1-4-22-5-2-14-29-27(22)25/h1-11,14,19H,12-13,15-18,20H2.
What are the key properties of 1-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 533.68 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 147912240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).