3-methyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one

C15H21N3O5S — CID 1151469

IUPAC3-methyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H21N3O5S/c1-12(2)11-15(19)16-7-9-17(10-8-16)24(22,23)14-5-3-13(4-6-14)18(20)21/h3-6,12H,7-11H2,1-2H3
InChIKeyJAEQNPWWRSPDCF-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.47
Rot. Bonds5

About 3-methyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one

3-methyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 1151469) has the molecular formula C15H21N3O5S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-methyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID1151469
Molecular FormulaC15H21N3O5S
Molecular Weight355.42 g/mol
Exact Mass355.12
IUPAC Name3-methyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H21N3O5S/c1-12(2)11-15(19)16-7-9-17(10-8-16)24(22,23)14-5-3-13(4-6-14)18(20)21/h3-6,12H,7-11H2,1-2H3
InChIKeyJAEQNPWWRSPDCF-UHFFFAOYSA-N
XLogP1.47
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.47
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 3-methyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 1151469) is 3-methyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one is CC(C)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 3-methyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is JAEQNPWWRSPDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S/c1-12(2)11-15(19)16-7-9-17(10-8-16)24(22,23)14-5-3-13(4-6-14)18(20)21/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one?
3-methyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 355.42 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 1151469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).