(2-benzylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C24H23N3O5S — CID 24979377

IUPAC(2-benzylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccccc1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H23N3O5S/c28-24(21-11-5-4-10-20(21)18-19-8-2-1-3-9-19)25-14-16-26(17-15-25)33(31,32)23-13-7-6-12-22(23)27(29)30/h1-13H,14-18H2
InChIKeyQKQZAPGUXMOYMB-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.33
Rot. Bonds6

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

(2-benzylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 24979377) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is (2-benzylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-benzylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID24979377
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name(2-benzylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccccc1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H23N3O5S/c28-24(21-11-5-4-10-20(21)18-19-8-2-1-3-9-19)25-14-16-26(17-15-25)33(31,32)23-13-7-6-12-22(23)27(29)30/h1-13H,14-18H2
InChIKeyQKQZAPGUXMOYMB-UHFFFAOYSA-N
XLogP3.33
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.33
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 (2-benzylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2-benzylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 24979377) is (2-benzylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-benzylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2-benzylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone is O=C(c1ccccc1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (2-benzylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is QKQZAPGUXMOYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c28-24(21-11-5-4-10-20(21)18-19-8-2-1-3-9-19)25-14-16-26(17-15-25)33(31,32)23-13-7-6-12-22(23)27(29)30/h1-13H,14-18H2.
What are the key properties of (2-benzylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
(2-benzylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 465.53 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 24979377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).