cyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone

C28H31N3O4S — CID 149279946

IUPACcyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C28H31N3O4S/c32-27(23-6-2-1-3-7-23)30-16-18-31(19-17-30)28(33)24-13-11-21(12-14-24)20-36(34,35)25-10-4-8-22-9-5-15-29-26(22)25/h4-5,8-15,23H,1-3,6-7,16-20H2
InChIKeyXSTGYOGLRAIFLU-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.07
Rot. Bonds5

About cyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone

cyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone (PubChem CID 149279946) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is cyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone
PubChem CID149279946
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Namecyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(C(=O)C2CCCCC2)CC1
InChIInChI=1S/C28H31N3O4S/c32-27(23-6-2-1-3-7-23)30-16-18-31(19-17-30)28(33)24-13-11-21(12-14-24)20-36(34,35)25-10-4-8-22-9-5-15-29-26(22)25/h4-5,8-15,23H,1-3,6-7,16-20H2
InChIKeyXSTGYOGLRAIFLU-UHFFFAOYSA-N
XLogP4.07
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159932067
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 161069990
phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159052028
[4-(1-phenylethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 159349787
[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 148989727
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 158170125
[4-[(2-ethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 148859589
1-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 147912240
[4-[(3-isocyanophenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 147586583
[4-(4-ethylsulfanylphenyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 147841218
N-[4-(cyclopentylmethyl)phenyl]-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide
CID 129042731
[4-(6-fluoro-2-methyl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 152901793

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone?
The IUPAC name of cyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone (CID 149279946) is cyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone is O=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(C(=O)C2CCCCC2)CC1.
What is the InChIKey of cyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone?
The InChIKey is XSTGYOGLRAIFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c32-27(23-6-2-1-3-7-23)30-16-18-31(19-17-30)28(33)24-13-11-21(12-14-24)20-36(34,35)25-10-4-8-22-9-5-15-29-26(22)25/h4-5,8-15,23H,1-3,6-7,16-20H2.
What are the key properties of cyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone?
cyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone has a molecular weight of 505.64 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone is sourced from PubChem (CID 149279946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).