N-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide

C22H20N2O4S — CID 24895142

IUPACN-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide
SMILESC=C[C@H](c1ccccc1)[C@@H](NS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20N2O4S/c1-2-21(17-9-5-3-6-10-17)22(18-13-15-19(16-14-18)24(25)26)23-29(27,28)20-11-7-4-8-12-20/h2-16,21-23H,1H2/t21-,22+/m1/s1
InChIKeyOXBYNQYEPZDZEC-YADHBBJMSA-N
MW408.48 g/mol
LogP4.58
Rot. Bonds8

About N-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide

N-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide (PubChem CID 24895142) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide
PubChem CID24895142
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC NameN-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide
SMILESC=C[C@H](c1ccccc1)[C@@H](NS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H20N2O4S/c1-2-21(17-9-5-3-6-10-17)22(18-13-15-19(16-14-18)24(25)26)23-29(27,28)20-11-7-4-8-12-20/h2-16,21-23H,1H2/t21-,22+/m1/s1
InChIKeyOXBYNQYEPZDZEC-YADHBBJMSA-N
XLogP4.58
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
N-[(1R,2S)-2-deuterio-2-methyl-1-phenylbut-3-enyl]benzenesulfonamide
CID 11781627
N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 40648034
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 40648047
N-[(1S)-2-methyl-1-phenylpropyl]benzenesulfonamide
CID 40522121
2-(benzenesulfonyl)-1-(4-nitrophenyl)prop-2-en-1-ol
CID 10892528
4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019
N-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide
CID 102085441
1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
CID 4570430
4-methyl-N-[(1R,2R)-2-methyl-1-(4-methylphenyl)but-3-enyl]benzenesulfonamide
CID 100938085
N-[(2R)-1-(4-nitroanilino)propan-2-yl]benzenesulfonamide
CID 7302026
N-(1-cyanoethyl)-4-nitrobenzenesulfonamide
CID 61122442

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide?
The IUPAC name of N-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide (CID 24895142) is N-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide is C=C[C@H](c1ccccc1)[C@@H](NS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide?
The InChIKey is OXBYNQYEPZDZEC-YADHBBJMSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-2-21(17-9-5-3-6-10-17)22(18-13-15-19(16-14-18)24(25)26)23-29(27,28)20-11-7-4-8-12-20/h2-16,21-23H,1H2/t21-,22+/m1/s1.
What are the key properties of N-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide?
N-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide has a molecular weight of 408.48 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide is sourced from PubChem (CID 24895142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).