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

C15H19N3O5S — CID 8924267

IUPACcyclobutyl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1CCC1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H19N3O5S/c19-15(12-2-1-3-12)16-8-10-17(11-9-16)24(22,23)14-6-4-13(5-7-14)18(20)21/h4-7,12H,1-3,8-11H2
InChIKeyUXZOCHROVWIVBI-UHFFFAOYSA-N
MW353.40 g/mol
LogP1.23
Rot. Bonds4

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

cyclobutyl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 8924267) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is cyclobutyl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID8924267
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Namecyclobutyl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1CCC1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H19N3O5S/c19-15(12-2-1-3-12)16-8-10-17(11-9-16)24(22,23)14-6-4-13(5-7-14)18(20)21/h4-7,12H,1-3,8-11H2
InChIKeyUXZOCHROVWIVBI-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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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 8924267) is cyclobutyl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone is O=C(C1CCC1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of cyclobutyl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is UXZOCHROVWIVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S/c19-15(12-2-1-3-12)16-8-10-17(11-9-16)24(22,23)14-6-4-13(5-7-14)18(20)21/h4-7,12H,1-3,8-11H2.
What are the key properties of cyclobutyl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
cyclobutyl-[4-(4-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-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 8924267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).