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

C21H29FN4O2S — CID 134310640

IUPAC2-[(1E,3E,5E,7E)-8-(5-fluoro-2H-triazol-4-yl)-3,7-dimethylocta-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/c2n[nH]nc2F)C(C)(C)CCC1
InChIInChI=1S/C21H29FN4O2S/c1-15(8-6-9-16(2)14-18-20(22)25-26-24-18)11-12-17-19(29(27,28)23-5)10-7-13-21(17,3)4/h6,8-9,11-12,14,23H,7,10,13H2,1-5H3,(H,24,25,26)/b9-6+,12-11+,15-8+,16-14+
InChIKeyBENHGEDGAZUFOI-YCNIQYBTSA-N
MW420.55 g/mol
LogP4.42
Rot. Bonds7

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

2-[(1E,3E,5E,7E)-8-(5-fluoro-2H-triazol-4-yl)-3,7-dimethylocta-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide (PubChem CID 134310640) has the molecular formula C21H29FN4O2S and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E)-8-(5-fluoro-2H-triazol-4-yl)-3,7-dimethylocta-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E)-8-(5-fluoro-2H-triazol-4-yl)-3,7-dimethylocta-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide
PubChem CID134310640
Molecular FormulaC21H29FN4O2S
Molecular Weight420.55 g/mol
Exact Mass420.20
IUPAC Name2-[(1E,3E,5E,7E)-8-(5-fluoro-2H-triazol-4-yl)-3,7-dimethylocta-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/c2n[nH]nc2F)C(C)(C)CCC1
InChIInChI=1S/C21H29FN4O2S/c1-15(8-6-9-16(2)14-18-20(22)25-26-24-18)11-12-17-19(29(27,28)23-5)10-7-13-21(17,3)4/h6,8-9,11-12,14,23H,7,10,13H2,1-5H3,(H,24,25,26)/b9-6+,12-11+,15-8+,16-14+
InChIKeyBENHGEDGAZUFOI-YCNIQYBTSA-N
XLogP4.42
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.42
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)-8-(5-fluoro-2H-triazol-4-yl)-3,7-dimethylocta-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide with MolForge

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Related Compounds

5-[(1E,3E,5E,7E)-8-(6,6-dimethyl-2-propanoylcyclohexen-1-yl)-2,6-dimethylocta-1,3,5,7-tetraenyl]-2H-triazole-4-carboxylic acid
CID 158319483
5-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-2H-tetrazole
CID 6439750
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;platinum
CID 87812938
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
2-[(1E,3E,5E,7E)-3,7-dimethyl-8-(5-oxo-1,2-dihydropyrazol-3-yl)octa-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-carboxamide
CID 134310636
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 6436082
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 162052788
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;hydron
CID 87908258
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;propane
CID 177352774
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid;methanol
CID 175522438

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7E)-8-(5-fluoro-2H-triazol-4-yl)-3,7-dimethylocta-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide?
The IUPAC name of 2-[(1E,3E,5E,7E)-8-(5-fluoro-2H-triazol-4-yl)-3,7-dimethylocta-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide (CID 134310640) is 2-[(1E,3E,5E,7E)-8-(5-fluoro-2H-triazol-4-yl)-3,7-dimethylocta-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide.
What is the SMILES notation for 2-[(1E,3E,5E,7E)-8-(5-fluoro-2H-triazol-4-yl)-3,7-dimethylocta-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide?
The canonical SMILES for 2-[(1E,3E,5E,7E)-8-(5-fluoro-2H-triazol-4-yl)-3,7-dimethylocta-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/c2n[nH]nc2F)C(C)(C)CCC1.
What is the InChIKey of 2-[(1E,3E,5E,7E)-8-(5-fluoro-2H-triazol-4-yl)-3,7-dimethylocta-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide?
The InChIKey is BENHGEDGAZUFOI-YCNIQYBTSA-N. The full InChI is InChI=1S/C21H29FN4O2S/c1-15(8-6-9-16(2)14-18-20(22)25-26-24-18)11-12-17-19(29(27,28)23-5)10-7-13-21(17,3)4/h6,8-9,11-12,14,23H,7,10,13H2,1-5H3,(H,24,25,26)/b9-6+,12-11+,15-8+,16-14+.
What are the key properties of 2-[(1E,3E,5E,7E)-8-(5-fluoro-2H-triazol-4-yl)-3,7-dimethylocta-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide?
2-[(1E,3E,5E,7E)-8-(5-fluoro-2H-triazol-4-yl)-3,7-dimethylocta-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide has a molecular weight of 420.55 g/mol, XLogP of 4.42, 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)-8-(5-fluoro-2H-triazol-4-yl)-3,7-dimethylocta-1,3,5,7-tetraenyl]-N,3,3-trimethylcyclohexene-1-sulfonamide is sourced from PubChem (CID 134310640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).