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

C26H29N3O5S — CID 159932067

IUPACtert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C26H29N3O5S/c1-26(2,3)34-25(31)29-16-14-28(15-17-29)24(30)21-11-9-19(10-12-21)18-35(32,33)22-8-4-6-20-7-5-13-27-23(20)22/h4-13H,14-18H2,1-3H3
InChIKeyNZTPPCBYDQLFGE-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.90
Rot. Bonds4

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

tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate (PubChem CID 159932067) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
PubChem CID159932067
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Nametert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)cc2)CC1
InChIInChI=1S/C26H29N3O5S/c1-26(2,3)34-25(31)29-16-14-28(15-17-29)24(30)21-11-9-19(10-12-21)18-35(32,33)22-8-4-6-20-7-5-13-27-23(20)22/h4-13H,14-18H2,1-3H3
InChIKeyNZTPPCBYDQLFGE-UHFFFAOYSA-N
XLogP3.90
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159052028
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 158170125
[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-(4-ethylsulfanylphenyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 147841218
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
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 149242846
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 161069990
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-(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 tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate (CID 159932067) is tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4cccnc34)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate?
The InChIKey is NZTPPCBYDQLFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-26(2,3)34-25(31)29-16-14-28(15-17-29)24(30)21-11-9-19(10-12-21)18-35(32,33)22-8-4-6-20-7-5-13-27-23(20)22/h4-13H,14-18H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 159932067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).