cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C15H19N3O5S — CID 8924343

IUPACcyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1CCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H19N3O5S/c19-15(12-3-1-4-12)16-7-9-17(10-8-16)24(22,23)14-6-2-5-13(11-14)18(20)21/h2,5-6,11-12H,1,3-4,7-10H2
InChIKeyZVDFSOUUEMVUSQ-UHFFFAOYSA-N
MW353.40 g/mol
LogP1.23
Rot. Bonds4

About cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone

cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 8924343) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID8924343
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Namecyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1CCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H19N3O5S/c19-15(12-3-1-4-12)16-7-9-17(10-8-16)24(22,23)14-6-2-5-13(11-14)18(20)21/h2,5-6,11-12H,1,3-4,7-10H2
InChIKeyZVDFSOUUEMVUSQ-UHFFFAOYSA-N
XLogP1.23
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

morpholin-4-yl-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]methanone
CID 3230698
(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate
CID 7058472
cyclobutyl-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110799404
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940
(2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265525
cyclobutyl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
CID 8641227
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326660
cyclopentyl-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 110818032
[4-(3-aminophenyl)sulfonylpiperazin-1-yl]-cyclopropylmethanone
CID 61113905
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 8924343) is cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone is O=C(C1CCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is ZVDFSOUUEMVUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S/c19-15(12-3-1-4-12)16-7-9-17(10-8-16)24(22,23)14-6-2-5-13(11-14)18(20)21/h2,5-6,11-12H,1,3-4,7-10H2.
What are the key properties of cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 353.40 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 8924343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).