1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone

C18H19N3O5S — CID 1151501

IUPAC1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H19N3O5S/c22-18(14-15-4-2-1-3-5-15)19-10-12-20(13-11-19)27(25,26)17-8-6-16(7-9-17)21(23)24/h1-9H,10-14H2
InChIKeyRTZVGMSOMHBNHF-UHFFFAOYSA-N
MW389.43 g/mol
LogP1.67
Rot. Bonds5

About 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone

1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone (PubChem CID 1151501) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
PubChem CID1151501
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H19N3O5S/c22-18(14-15-4-2-1-3-5-15)19-10-12-20(13-11-19)27(25,26)17-8-6-16(7-9-17)21(23)24/h1-9H,10-14H2
InChIKeyRTZVGMSOMHBNHF-UHFFFAOYSA-N
XLogP1.67
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.67
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'}

Analyze 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone (CID 1151501) is 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone?
The InChIKey is RTZVGMSOMHBNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c22-18(14-15-4-2-1-3-5-15)19-10-12-20(13-11-19)27(25,26)17-8-6-16(7-9-17)21(23)24/h1-9H,10-14H2.
What are the key properties of 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone?
1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone has a molecular weight of 389.43 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 1151501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).