[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-phenylmethanone

C17H17N3O5S — CID 571053

IUPAC[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H17N3O5S/c21-17(14-5-2-1-3-6-14)18-9-11-19(12-10-18)26(24,25)16-8-4-7-15(13-16)20(22)23/h1-8,13H,9-12H2
InChIKeyFXZMBSIASGXHQK-UHFFFAOYSA-N
MW375.41 g/mol
LogP1.74
Rot. Bonds4

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

[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-phenylmethanone (PubChem CID 571053) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is [4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
PubChem CID571053
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H17N3O5S/c21-17(14-5-2-1-3-6-14)18-9-11-19(12-10-18)26(24,25)16-8-4-7-15(13-16)20(22)23/h1-8,13H,9-12H2
InChIKeyFXZMBSIASGXHQK-UHFFFAOYSA-N
XLogP1.74
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 51.74
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 [4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-phenylmethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-Benzyl-6-nitro-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 620237
1,4-Bis(4-nitrobenzoyl)piperazine
CID 3092238
2-[(2-Nitrophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2952488
(4-Benzylpiperazin-1-yl)(3-nitrophenyl)methanone
CID 703911
N-{3-nitrophenyl}-3-[(4-methyl-1-piperazinyl)sulfonyl]benzamide
CID 1216483
(3-nitrophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 1376890
4-methyl-N-(2-{[(2-nitrophenyl)sulfonyl]amino}ethyl)benzamide
CID 2288845
4-[4-(Benzenesulfonyl)piperazin-1-yl]-3-nitrobenzamide
CID 4673522
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-nitro-benzamide
CID 130431501
N-{4-[(4-methyl-1-piperazinyl)carbonyl]benzyl}-N-phenylbenzenesulfonamide
CID 1006844
(4-Phenyl-piperazin-1-yl)-[4-(pyrrolidine-1-sulfonyl)-phenyl]-methanone
CID 1086756
1-{4-[(4-Nitrophenyl)carbonyl]piperazin-1-yl}-2-phenylethanone
CID 1148088

Frequently Asked Questions

What is the IUPAC name of [4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-phenylmethanone (CID 571053) is [4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-phenylmethanone?
The InChIKey is FXZMBSIASGXHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c21-17(14-5-2-1-3-6-14)18-9-11-19(12-10-18)26(24,25)16-8-4-7-15(13-16)20(22)23/h1-8,13H,9-12H2.
What are the key properties of [4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-phenylmethanone?
[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-phenylmethanone has a molecular weight of 375.41 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 571053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).