4-nitro-N-[(E,1R)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]benzenesulfonamide

C22H17F3N2O4S — CID 102462303

IUPAC4-nitro-N-[(E,1R)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N[C@H](/C=C/c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H17F3N2O4S/c23-22(24,25)18-9-7-17(8-10-18)21(15-6-16-4-2-1-3-5-16)26-32(30,31)20-13-11-19(12-14-20)27(28)29/h1-15,21,26H/b15-6+/t21-/m1/s1
InChIKeyUENGUCMAWSTJGC-YIDVQRCCSA-N
MW462.45 g/mol
LogP5.35
Rot. Bonds7

About 4-nitro-N-[(E,1R)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]benzenesulfonamide

4-nitro-N-[(E,1R)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]benzenesulfonamide (PubChem CID 102462303) has the molecular formula C22H17F3N2O4S and a molecular weight of 462.45 g/mol. Its IUPAC name is 4-nitro-N-[(E,1R)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[(E,1R)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]benzenesulfonamide
PubChem CID102462303
Molecular FormulaC22H17F3N2O4S
Molecular Weight462.45 g/mol
Exact Mass462.09
IUPAC Name4-nitro-N-[(E,1R)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N[C@H](/C=C/c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H17F3N2O4S/c23-22(24,25)18-9-7-17(8-10-18)21(15-6-16-4-2-1-3-5-16)26-32(30,31)20-13-11-19(12-14-20)27(28)29/h1-15,21,26H/b15-6+/t21-/m1/s1
InChIKeyUENGUCMAWSTJGC-YIDVQRCCSA-N
XLogP5.35
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.45
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

4-nitro-N-[(E,3R)-1-phenylpent-1-en-3-yl]benzenesulfonamide
CID 139051166
1-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-4-(trifluoromethyl)benzene
CID 9036037
N-[(1S,2Z)-1-(4-methylphenyl)penta-2,4-dienyl]-4-nitrobenzenesulfonamide
CID 102085441
4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 625966
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355
N-[(1R,2R)-1-(4-nitrophenyl)-2-phenylbut-3-enyl]benzenesulfonamide
CID 24895142
N-[(E,1S)-1-(4-methoxyphenyl)hex-2-enyl]-4-nitrobenzenesulfonamide
CID 102225933
(1E,4E)-1-(4-nitrophenyl)-5-phenylpenta-1,4-dien-3-ol
CID 23263853
4-methyl-N-[(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl]benzenesulfonamide
CID 11152440
N-(1-hydroxy-1,1-diphenyl-3-trimethylsilyloxybutan-2-yl)-4-nitrobenzenesulfonamide
CID 139840618
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 40648047
N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 40648034

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(E,1R)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[(E,1R)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]benzenesulfonamide (CID 102462303) is 4-nitro-N-[(E,1R)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[(E,1R)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[(E,1R)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N[C@H](/C=C/c2ccccc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-nitro-N-[(E,1R)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]benzenesulfonamide?
The InChIKey is UENGUCMAWSTJGC-YIDVQRCCSA-N. The full InChI is InChI=1S/C22H17F3N2O4S/c23-22(24,25)18-9-7-17(8-10-18)21(15-6-16-4-2-1-3-5-16)26-32(30,31)20-13-11-19(12-14-20)27(28)29/h1-15,21,26H/b15-6+/t21-/m1/s1.
What are the key properties of 4-nitro-N-[(E,1R)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]benzenesulfonamide?
4-nitro-N-[(E,1R)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]benzenesulfonamide has a molecular weight of 462.45 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(E,1R)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]benzenesulfonamide is sourced from PubChem (CID 102462303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).