2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide

C21H30N4O2S — CID 134310643

IUPAC2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide
SMILESCNS(=O)(=O)C1=C(/C=C/C(C)=C/C=C/C(C)=C/c2ncn[nH]2)C(C)(C)CCC1
InChIInChI=1S/C21H30N4O2S/c1-16(8-6-9-17(2)14-20-23-15-24-25-20)11-12-18-19(28(26,27)22-5)10-7-13-21(18,3)4/h6,8-9,11-12,14-15,22H,7,10,13H2,1-5H3,(H,23,24,25)/b9-6+,12-11+,16-8+,17-14+
InChIKeyKYGSQULQZNGRID-VTLMDCEISA-N
MW402.56 g/mol
LogP4.28
Rot. Bonds7

About 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide

2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide (PubChem CID 134310643) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide
PubChem CID134310643
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide
SMILESCNS(=O)(=O)C1=C(/C=C/C(C)=C/C=C/C(C)=C/c2ncn[nH]2)C(C)(C)CCC1
InChIInChI=1S/C21H30N4O2S/c1-16(8-6-9-17(2)14-20-23-15-24-25-20)11-12-18-19(28(26,27)22-5)10-7-13-21(18,3)4/h6,8-9,11-12,14-15,22H,7,10,13H2,1-5H3,(H,23,24,25)/b9-6+,12-11+,16-8+,17-14+
InChIKeyKYGSQULQZNGRID-VTLMDCEISA-N
XLogP4.28
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide?
The IUPAC name of 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide (CID 134310643) is 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide.
What is the SMILES notation for 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide?
The canonical SMILES for 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide is CNS(=O)(=O)C1=C(/C=C/C(C)=C/C=C/C(C)=C/c2ncn[nH]2)C(C)(C)CCC1.
What is the InChIKey of 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide?
The InChIKey is KYGSQULQZNGRID-VTLMDCEISA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-16(8-6-9-17(2)14-20-23-15-24-25-20)11-12-18-19(28(26,27)22-5)10-7-13-21(18,3)4/h6,8-9,11-12,14-15,22H,7,10,13H2,1-5H3,(H,23,24,25)/b9-6+,12-11+,16-8+,17-14+.
What are the key properties of 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide?
2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide has a molecular weight of 402.56 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(1H-1,2,4-triazol-5-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide is sourced from PubChem (CID 134310643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).