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

C23H21N3O5S — CID 1342100

IUPAC[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H21N3O5S/c27-23(20-12-10-19(11-13-20)18-6-2-1-3-7-18)24-14-16-25(17-15-24)32(30,31)22-9-5-4-8-21(22)26(28)29/h1-13H,14-17H2
InChIKeyAQBHLYOGHGMXLX-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.41
Rot. Bonds5

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

[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 1342100) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
PubChem CID1342100
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H21N3O5S/c27-23(20-12-10-19(11-13-20)18-6-2-1-3-7-18)24-14-16-25(17-15-24)32(30,31)22-9-5-4-8-21(22)26(28)29/h1-13H,14-17H2
InChIKeyAQBHLYOGHGMXLX-UHFFFAOYSA-N
XLogP3.41
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.41
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 [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone (CID 1342100) is [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone is O=C(c1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone?
The InChIKey is AQBHLYOGHGMXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c27-23(20-12-10-19(11-13-20)18-6-2-1-3-7-18)24-14-16-25(17-15-24)32(30,31)22-9-5-4-8-21(22)26(28)29/h1-13H,14-17H2.
What are the key properties of [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone?
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 451.50 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 1342100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).