4-[(2E,4E)-5-propan-2-yloxyhepta-2,4,6-trien-2-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide

C21H28N4O3S — CID 135300070

IUPAC4-[(2E,4E)-5-propan-2-yloxyhepta-2,4,6-trien-2-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide
SMILESC=C/C(=C\C=C(/C)c1ccc(S(=O)(=O)NC(C)(C)c2cn[nH]n2)cc1)OC(C)C
InChIInChI=1S/C21H28N4O3S/c1-7-18(28-15(2)3)11-8-16(4)17-9-12-19(13-10-17)29(26,27)24-21(5,6)20-14-22-25-23-20/h7-15,24H,1H2,2-6H3,(H,22,23,25)/b16-8+,18-11+
InChIKeyLSHBYSVKXMXEAD-ZFTDKLNLSA-N
MW416.55 g/mol
LogP3.92
Rot. Bonds9

About 4-[(2E,4E)-5-propan-2-yloxyhepta-2,4,6-trien-2-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide

4-[(2E,4E)-5-propan-2-yloxyhepta-2,4,6-trien-2-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide (PubChem CID 135300070) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is 4-[(2E,4E)-5-propan-2-yloxyhepta-2,4,6-trien-2-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2E,4E)-5-propan-2-yloxyhepta-2,4,6-trien-2-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide
PubChem CID135300070
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name4-[(2E,4E)-5-propan-2-yloxyhepta-2,4,6-trien-2-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide
SMILESC=C/C(=C\C=C(/C)c1ccc(S(=O)(=O)NC(C)(C)c2cn[nH]n2)cc1)OC(C)C
InChIInChI=1S/C21H28N4O3S/c1-7-18(28-15(2)3)11-8-16(4)17-9-12-19(13-10-17)29(26,27)24-21(5,6)20-14-22-25-23-20/h7-15,24H,1H2,2-6H3,(H,22,23,25)/b16-8+,18-11+
InChIKeyLSHBYSVKXMXEAD-ZFTDKLNLSA-N
XLogP3.92
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-5-propan-2-yloxyhepta-2,4,6-trien-2-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide?
The IUPAC name of 4-[(2E,4E)-5-propan-2-yloxyhepta-2,4,6-trien-2-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide (CID 135300070) is 4-[(2E,4E)-5-propan-2-yloxyhepta-2,4,6-trien-2-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(2E,4E)-5-propan-2-yloxyhepta-2,4,6-trien-2-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[(2E,4E)-5-propan-2-yloxyhepta-2,4,6-trien-2-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide is C=C/C(=C\C=C(/C)c1ccc(S(=O)(=O)NC(C)(C)c2cn[nH]n2)cc1)OC(C)C.
What is the InChIKey of 4-[(2E,4E)-5-propan-2-yloxyhepta-2,4,6-trien-2-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide?
The InChIKey is LSHBYSVKXMXEAD-ZFTDKLNLSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-7-18(28-15(2)3)11-8-16(4)17-9-12-19(13-10-17)29(26,27)24-21(5,6)20-14-22-25-23-20/h7-15,24H,1H2,2-6H3,(H,22,23,25)/b16-8+,18-11+.
What are the key properties of 4-[(2E,4E)-5-propan-2-yloxyhepta-2,4,6-trien-2-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide?
4-[(2E,4E)-5-propan-2-yloxyhepta-2,4,6-trien-2-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide has a molecular weight of 416.55 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4E)-5-propan-2-yloxyhepta-2,4,6-trien-2-yl]-N-[2-(2H-triazol-4-yl)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 135300070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).