N-(5,5-diphenylpent-4-en-2-ynyl)-4-methyl-N-[(2E)-penta-2,4-dienyl]benzenesulfonamide

C29H27NO2S — CID 46176955

IUPACN-(5,5-diphenylpent-4-en-2-ynyl)-4-methyl-N-[(2E)-penta-2,4-dienyl]benzenesulfonamide
SMILESC=C/C=C/CN(CC#CC=C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H27NO2S/c1-3-4-12-23-30(33(31,32)28-21-19-25(2)20-22-28)24-13-11-18-29(26-14-7-5-8-15-26)27-16-9-6-10-17-27/h3-10,12,14-22H,1,23-24H2,2H3/b12-4+
InChIKeyRBIOJJHRMZDJGP-UUILKARUSA-N
MW453.61 g/mol
LogP5.86
Rot. Bonds8

About N-(5,5-diphenylpent-4-en-2-ynyl)-4-methyl-N-[(2E)-penta-2,4-dienyl]benzenesulfonamide

N-(5,5-diphenylpent-4-en-2-ynyl)-4-methyl-N-[(2E)-penta-2,4-dienyl]benzenesulfonamide (PubChem CID 46176955) has the molecular formula C29H27NO2S and a molecular weight of 453.61 g/mol. Its IUPAC name is N-(5,5-diphenylpent-4-en-2-ynyl)-4-methyl-N-[(2E)-penta-2,4-dienyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(5,5-diphenylpent-4-en-2-ynyl)-4-methyl-N-[(2E)-penta-2,4-dienyl]benzenesulfonamide
PubChem CID46176955
Molecular FormulaC29H27NO2S
Molecular Weight453.61 g/mol
Exact Mass453.18
IUPAC NameN-(5,5-diphenylpent-4-en-2-ynyl)-4-methyl-N-[(2E)-penta-2,4-dienyl]benzenesulfonamide
SMILESC=C/C=C/CN(CC#CC=C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H27NO2S/c1-3-4-12-23-30(33(31,32)28-21-19-25(2)20-22-28)24-13-11-18-29(26-14-7-5-8-15-26)27-16-9-6-10-17-27/h3-10,12,14-22H,1,23-24H2,2H3/b12-4+
InChIKeyRBIOJJHRMZDJGP-UUILKARUSA-N
XLogP5.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(5,5-diphenylpent-4-en-2-ynyl)-4-methyl-N-[(2E)-penta-2,4-dienyl]benzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-(4-methylpenta-2,3-dienyl)-N-[(2Z)-penta-2,4-dienyl]benzenesulfonamide
CID 102417724
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
CID 135020225
N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135077522
methyl 4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]but-2-ynoate
CID 101353324
N-[(E)-4-bromobut-2-enyl]-4-methyl-N-(3-oxo-3-phenylpropyl)benzenesulfonamide
CID 71527527
4-methyl-N-(3-naphthalen-1-ylprop-2-ynyl)-N-prop-2-enylbenzenesulfonamide
CID 102032373
methyl 4-[(4-methylphenyl)sulfonyl-[(Z)-4-phenylmethoxybut-2-enyl]amino]but-2-ynyl carbonate
CID 11385557
N-(4-chlorobut-2-ynyl)-N-[(Z)-hex-2-enyl]-4-methylbenzenesulfonamide
CID 10871520
N-but-2-ynyl-N-hex-5-enyl-4-methylbenzenesulfonamide
CID 101013408
4-methyl-N,N-diphenacylbenzenesulfonamide
CID 13015122
N-(4-chlorobut-2-ynyl)-N-[(Z)-4-methoxybut-2-enyl]-4-methylbenzenesulfonamide
CID 10980778

Frequently Asked Questions

What is the IUPAC name of N-(5,5-diphenylpent-4-en-2-ynyl)-4-methyl-N-[(2E)-penta-2,4-dienyl]benzenesulfonamide?
The IUPAC name of N-(5,5-diphenylpent-4-en-2-ynyl)-4-methyl-N-[(2E)-penta-2,4-dienyl]benzenesulfonamide (CID 46176955) is N-(5,5-diphenylpent-4-en-2-ynyl)-4-methyl-N-[(2E)-penta-2,4-dienyl]benzenesulfonamide.
What is the SMILES notation for N-(5,5-diphenylpent-4-en-2-ynyl)-4-methyl-N-[(2E)-penta-2,4-dienyl]benzenesulfonamide?
The canonical SMILES for N-(5,5-diphenylpent-4-en-2-ynyl)-4-methyl-N-[(2E)-penta-2,4-dienyl]benzenesulfonamide is C=C/C=C/CN(CC#CC=C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(5,5-diphenylpent-4-en-2-ynyl)-4-methyl-N-[(2E)-penta-2,4-dienyl]benzenesulfonamide?
The InChIKey is RBIOJJHRMZDJGP-UUILKARUSA-N. The full InChI is InChI=1S/C29H27NO2S/c1-3-4-12-23-30(33(31,32)28-21-19-25(2)20-22-28)24-13-11-18-29(26-14-7-5-8-15-26)27-16-9-6-10-17-27/h3-10,12,14-22H,1,23-24H2,2H3/b12-4+.
What are the key properties of N-(5,5-diphenylpent-4-en-2-ynyl)-4-methyl-N-[(2E)-penta-2,4-dienyl]benzenesulfonamide?
N-(5,5-diphenylpent-4-en-2-ynyl)-4-methyl-N-[(2E)-penta-2,4-dienyl]benzenesulfonamide has a molecular weight of 453.61 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-diphenylpent-4-en-2-ynyl)-4-methyl-N-[(2E)-penta-2,4-dienyl]benzenesulfonamide is sourced from PubChem (CID 46176955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).