4-methyl-N-[(2E,4E)-2-methyl-5-phenylpenta-2,4-dienyl]-N-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]benzenesulfonamide

C30H32N4O4S2 — CID 134840669

IUPAC4-methyl-N-[(2E,4E)-2-methyl-5-phenylpenta-2,4-dienyl]-N-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]benzenesulfonamide
SMILESC/C(=C\C=C\c1ccccc1)CN(CCc1cn(S(=O)(=O)c2ccc(C)cc2)nn1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H32N4O4S2/c1-24-12-16-29(17-13-24)39(35,36)33(22-26(3)8-7-11-27-9-5-4-6-10-27)21-20-28-23-34(32-31-28)40(37,38)30-18-14-25(2)15-19-30/h4-19,23H,20-22H2,1-3H3/b11-7+,26-8+
InChIKeyZEGNRPPTVVWBRZ-WTEMIQNUSA-N
MW576.74 g/mol
LogP5.03
Rot. Bonds11

About 4-methyl-N-[(2E,4E)-2-methyl-5-phenylpenta-2,4-dienyl]-N-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]benzenesulfonamide

4-methyl-N-[(2E,4E)-2-methyl-5-phenylpenta-2,4-dienyl]-N-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]benzenesulfonamide (PubChem CID 134840669) has the molecular formula C30H32N4O4S2 and a molecular weight of 576.74 g/mol. Its IUPAC name is 4-methyl-N-[(2E,4E)-2-methyl-5-phenylpenta-2,4-dienyl]-N-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2E,4E)-2-methyl-5-phenylpenta-2,4-dienyl]-N-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]benzenesulfonamide
PubChem CID134840669
Molecular FormulaC30H32N4O4S2
Molecular Weight576.74 g/mol
Exact Mass576.19
IUPAC Name4-methyl-N-[(2E,4E)-2-methyl-5-phenylpenta-2,4-dienyl]-N-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]benzenesulfonamide
SMILESC/C(=C\C=C\c1ccccc1)CN(CCc1cn(S(=O)(=O)c2ccc(C)cc2)nn1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H32N4O4S2/c1-24-12-16-29(17-13-24)39(35,36)33(22-26(3)8-7-11-27-9-5-4-6-10-27)21-20-28-23-34(32-31-28)40(37,38)30-18-14-25(2)15-19-30/h4-19,23H,20-22H2,1-3H3/b11-7+,26-8+
InChIKeyZEGNRPPTVVWBRZ-WTEMIQNUSA-N
XLogP5.03
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2E,4E)-2-methyl-5-phenylpenta-2,4-dienyl]-N-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2E,4E)-2-methyl-5-phenylpenta-2,4-dienyl]-N-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]benzenesulfonamide (CID 134840669) is 4-methyl-N-[(2E,4E)-2-methyl-5-phenylpenta-2,4-dienyl]-N-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2E,4E)-2-methyl-5-phenylpenta-2,4-dienyl]-N-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2E,4E)-2-methyl-5-phenylpenta-2,4-dienyl]-N-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]benzenesulfonamide is C/C(=C\C=C\c1ccccc1)CN(CCc1cn(S(=O)(=O)c2ccc(C)cc2)nn1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[(2E,4E)-2-methyl-5-phenylpenta-2,4-dienyl]-N-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]benzenesulfonamide?
The InChIKey is ZEGNRPPTVVWBRZ-WTEMIQNUSA-N. The full InChI is InChI=1S/C30H32N4O4S2/c1-24-12-16-29(17-13-24)39(35,36)33(22-26(3)8-7-11-27-9-5-4-6-10-27)21-20-28-23-34(32-31-28)40(37,38)30-18-14-25(2)15-19-30/h4-19,23H,20-22H2,1-3H3/b11-7+,26-8+.
What are the key properties of 4-methyl-N-[(2E,4E)-2-methyl-5-phenylpenta-2,4-dienyl]-N-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]benzenesulfonamide?
4-methyl-N-[(2E,4E)-2-methyl-5-phenylpenta-2,4-dienyl]-N-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]benzenesulfonamide has a molecular weight of 576.74 g/mol, XLogP of 5.03, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2E,4E)-2-methyl-5-phenylpenta-2,4-dienyl]-N-[2-[1-(4-methylphenyl)sulfonyltriazol-4-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 134840669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).