(E)-2-benzylsulfonyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one

C22H17NO5S — CID 57396860

IUPAC(E)-2-benzylsulfonyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C(=C\c1ccccc1[N+](=O)[O-])S(=O)(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H17NO5S/c24-22(18-11-5-2-6-12-18)21(15-19-13-7-8-14-20(19)23(25)26)29(27,28)16-17-9-3-1-4-10-17/h1-15H,16H2/b21-15+
InChIKeyQENCAOJPHMIOLG-RCCKNPSSSA-N
MW407.45 g/mol
LogP4.43
Rot. Bonds7

About (E)-2-benzylsulfonyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one

(E)-2-benzylsulfonyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one (PubChem CID 57396860) has the molecular formula C22H17NO5S and a molecular weight of 407.45 g/mol. Its IUPAC name is (E)-2-benzylsulfonyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-benzylsulfonyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
PubChem CID57396860
Molecular FormulaC22H17NO5S
Molecular Weight407.45 g/mol
Exact Mass407.08
IUPAC Name(E)-2-benzylsulfonyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C(=C\c1ccccc1[N+](=O)[O-])S(=O)(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H17NO5S/c24-22(18-11-5-2-6-12-18)21(15-19-13-7-8-14-20(19)23(25)26)29(27,28)16-17-9-3-1-4-10-17/h1-15H,16H2/b21-15+
InChIKeyQENCAOJPHMIOLG-RCCKNPSSSA-N
XLogP4.43
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-2-benzylsulfonyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-2-benzylsulfonyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one (CID 57396860) is (E)-2-benzylsulfonyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-2-benzylsulfonyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-2-benzylsulfonyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one is O=C(/C(=C\c1ccccc1[N+](=O)[O-])S(=O)(=O)Cc1ccccc1)c1ccccc1.
What is the InChIKey of (E)-2-benzylsulfonyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one?
The InChIKey is QENCAOJPHMIOLG-RCCKNPSSSA-N. The full InChI is InChI=1S/C22H17NO5S/c24-22(18-11-5-2-6-12-18)21(15-19-13-7-8-14-20(19)23(25)26)29(27,28)16-17-9-3-1-4-10-17/h1-15H,16H2/b21-15+.
What are the key properties of (E)-2-benzylsulfonyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one?
(E)-2-benzylsulfonyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one has a molecular weight of 407.45 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzylsulfonyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 57396860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).