phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate

C28H25N3O5S — CID 159052028

IUPACphenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C28H25N3O5S/c32-27(30-16-18-31(19-17-30)28(33)36-24-8-2-1-3-9-24)23-13-11-21(12-14-23)20-37(34,35)25-10-4-6-22-7-5-15-29-26(22)25/h1-15H,16-20H2
InChIKeyIGNSSQHHAPSIHP-UHFFFAOYSA-N
MW515.59 g/mol
LogP4.17
Rot. Bonds5

About phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate

phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate (PubChem CID 159052028) has the molecular formula C28H25N3O5S and a molecular weight of 515.59 g/mol. Its IUPAC name is phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
PubChem CID159052028
Molecular FormulaC28H25N3O5S
Molecular Weight515.59 g/mol
Exact Mass515.15
IUPAC Namephenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C28H25N3O5S/c32-27(30-16-18-31(19-17-30)28(33)36-24-8-2-1-3-9-24)23-13-11-21(12-14-23)20-37(34,35)25-10-4-6-22-7-5-15-29-26(22)25/h1-15H,16-20H2
InChIKeyIGNSSQHHAPSIHP-UHFFFAOYSA-N
XLogP4.17
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 158170125
cyclohexyl-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]methanone
CID 149279946
[4-[(2-ethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 148859589
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 161069990
[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
1-[4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 147912240
(3-chlorophenyl) 4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59634873
[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 phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate?
The IUPAC name of phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate (CID 159052028) is phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate is O=C(Oc1ccccc1)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate?
The InChIKey is IGNSSQHHAPSIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5S/c32-27(30-16-18-31(19-17-30)28(33)36-24-8-2-1-3-9-24)23-13-11-21(12-14-23)20-37(34,35)25-10-4-6-22-7-5-15-29-26(22)25/h1-15H,16-20H2.
What are the key properties of phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate?
phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate has a molecular weight of 515.59 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 159052028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).