N-(2-azidoprop-2-enyl)-4-methyl-N-[(2E,4E)-5-phenylpenta-2,4-dienyl]benzenesulfonamide

C21H22N4O2S — CID 135029329

IUPACN-(2-azidoprop-2-enyl)-4-methyl-N-[(2E,4E)-5-phenylpenta-2,4-dienyl]benzenesulfonamide
SMILESC=C(CN(C/C=C/C=C/c1ccccc1)S(=O)(=O)c1ccc(C)cc1)N=[N+]=[N-]
InChIInChI=1S/C21H22N4O2S/c1-18-12-14-21(15-13-18)28(26,27)25(17-19(2)23-24-22)16-8-4-7-11-20-9-5-3-6-10-20/h3-15H,2,16-17H2,1H3/b8-4+,11-7+
InChIKeyZQKLSQJPNQCDPS-RIALUSDFSA-N
MW394.50 g/mol
LogP5.08
Rot. Bonds9

About N-(2-azidoprop-2-enyl)-4-methyl-N-[(2E,4E)-5-phenylpenta-2,4-dienyl]benzenesulfonamide

N-(2-azidoprop-2-enyl)-4-methyl-N-[(2E,4E)-5-phenylpenta-2,4-dienyl]benzenesulfonamide (PubChem CID 135029329) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(2-azidoprop-2-enyl)-4-methyl-N-[(2E,4E)-5-phenylpenta-2,4-dienyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-azidoprop-2-enyl)-4-methyl-N-[(2E,4E)-5-phenylpenta-2,4-dienyl]benzenesulfonamide
PubChem CID135029329
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-(2-azidoprop-2-enyl)-4-methyl-N-[(2E,4E)-5-phenylpenta-2,4-dienyl]benzenesulfonamide
SMILESC=C(CN(C/C=C/C=C/c1ccccc1)S(=O)(=O)c1ccc(C)cc1)N=[N+]=[N-]
InChIInChI=1S/C21H22N4O2S/c1-18-12-14-21(15-13-18)28(26,27)25(17-19(2)23-24-22)16-8-4-7-11-20-9-5-3-6-10-20/h3-15H,2,16-17H2,1H3/b8-4+,11-7+
InChIKeyZQKLSQJPNQCDPS-RIALUSDFSA-N
XLogP5.08
TPSA86.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-(4-methylpenta-2,3-dienyl)-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 46188827
N-(2-bromoprop-2-enyl)-N-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4-methylbenzenesulfonamide
CID 163210393
4-methyl-N-[(E)-3-phenylprop-2-enyl]-N-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]benzenesulfonamide
CID 101398637
2-[but-2-enyl-(4-methylphenyl)sulfonylamino]-N-hydroxyacetamide
CID 142683254
N-[(E)-but-2-enyl]-N-[(2E,4E)-hexa-2,4-dienyl]-4-methylbenzenesulfonamide
CID 101256221
4-methyl-N-[(2Z,4E)-5-phenylpenta-2,4-dienyl]benzenesulfonamide
CID 10519274
N-(5,5-diphenylpent-4-en-2-ynyl)-4-methyl-N-[(2E)-penta-2,4-dienyl]benzenesulfonamide
CID 46176955
N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11003970
4-methyl-N,N-diphenacylbenzenesulfonamide
CID 13015122
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
N-(2-bromoprop-2-enyl)-4-methyl-N-phenylbenzenesulfonamide
CID 102104553
(1Z)-N-[benzenesulfonyl(methyl)amino]-4-methylbenzenecarboximidoyl azide
CID 13165428

Frequently Asked Questions

What is the IUPAC name of N-(2-azidoprop-2-enyl)-4-methyl-N-[(2E,4E)-5-phenylpenta-2,4-dienyl]benzenesulfonamide?
The IUPAC name of N-(2-azidoprop-2-enyl)-4-methyl-N-[(2E,4E)-5-phenylpenta-2,4-dienyl]benzenesulfonamide (CID 135029329) is N-(2-azidoprop-2-enyl)-4-methyl-N-[(2E,4E)-5-phenylpenta-2,4-dienyl]benzenesulfonamide.
What is the SMILES notation for N-(2-azidoprop-2-enyl)-4-methyl-N-[(2E,4E)-5-phenylpenta-2,4-dienyl]benzenesulfonamide?
The canonical SMILES for N-(2-azidoprop-2-enyl)-4-methyl-N-[(2E,4E)-5-phenylpenta-2,4-dienyl]benzenesulfonamide is C=C(CN(C/C=C/C=C/c1ccccc1)S(=O)(=O)c1ccc(C)cc1)N=[N+]=[N-].
What is the InChIKey of N-(2-azidoprop-2-enyl)-4-methyl-N-[(2E,4E)-5-phenylpenta-2,4-dienyl]benzenesulfonamide?
The InChIKey is ZQKLSQJPNQCDPS-RIALUSDFSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-18-12-14-21(15-13-18)28(26,27)25(17-19(2)23-24-22)16-8-4-7-11-20-9-5-3-6-10-20/h3-15H,2,16-17H2,1H3/b8-4+,11-7+.
What are the key properties of N-(2-azidoprop-2-enyl)-4-methyl-N-[(2E,4E)-5-phenylpenta-2,4-dienyl]benzenesulfonamide?
N-(2-azidoprop-2-enyl)-4-methyl-N-[(2E,4E)-5-phenylpenta-2,4-dienyl]benzenesulfonamide has a molecular weight of 394.50 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azidoprop-2-enyl)-4-methyl-N-[(2E,4E)-5-phenylpenta-2,4-dienyl]benzenesulfonamide is sourced from PubChem (CID 135029329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).