(2,3-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C19H21N3O5S — CID 7921488

IUPAC(2,3-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C19H21N3O5S/c1-14-6-5-7-16(15(14)2)19(23)20-10-12-21(13-11-20)28(26,27)18-9-4-3-8-17(18)22(24)25/h3-9H,10-13H2,1-2H3
InChIKeyFBOSWBOWLJBOEP-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.36
Rot. Bonds4

About (2,3-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone

(2,3-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 7921488) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is (2,3-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID7921488
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name(2,3-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1C
InChIInChI=1S/C19H21N3O5S/c1-14-6-5-7-16(15(14)2)19(23)20-10-12-21(13-11-20)28(26,27)18-9-4-3-8-17(18)22(24)25/h3-9H,10-13H2,1-2H3
InChIKeyFBOSWBOWLJBOEP-UHFFFAOYSA-N
XLogP2.36
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.36
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 (2,3-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone 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 (2,3-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2,3-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 7921488) is (2,3-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2,3-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone is Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1C.
What is the InChIKey of (2,3-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is FBOSWBOWLJBOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-14-6-5-7-16(15(14)2)19(23)20-10-12-21(13-11-20)28(26,27)18-9-4-3-8-17(18)22(24)25/h3-9H,10-13H2,1-2H3.
What are the key properties of (2,3-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
(2,3-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 403.46 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 7921488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).