(3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone

C19H19N3O5S — CID 8925144

IUPAC(3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H19N3O5S/c23-19(17-7-4-8-18(15-17)22(24)25)20-10-12-21(13-11-20)28(26,27)14-9-16-5-2-1-3-6-16/h1-9,14-15H,10-13H2/b14-9+
InChIKeyBFBFWZMCYZPHRO-NTEUORMPSA-N
MW401.44 g/mol
LogP2.35
Rot. Bonds5

About (3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone

(3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 8925144) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is (3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID8925144
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name(3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H19N3O5S/c23-19(17-7-4-8-18(15-17)22(24)25)20-10-12-21(13-11-20)28(26,27)14-9-16-5-2-1-3-6-16/h1-9,14-15H,10-13H2/b14-9+
InChIKeyBFBFWZMCYZPHRO-NTEUORMPSA-N
XLogP2.35
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.35
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 (3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone (CID 8925144) is (3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of (3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is BFBFWZMCYZPHRO-NTEUORMPSA-N. The full InChI is InChI=1S/C19H19N3O5S/c23-19(17-7-4-8-18(15-17)22(24)25)20-10-12-21(13-11-20)28(26,27)14-9-16-5-2-1-3-6-16/h1-9,14-15H,10-13H2/b14-9+.
What are the key properties of (3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone?
(3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 401.44 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 8925144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).