3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]-2-methylsulfonylpropan-1-amine

C21H30FNO2S — CID 143335759

IUPAC3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]-2-methylsulfonylpropan-1-amine
SMILESC=C/C=C\C1=C(C)CC(C)=C(/C=C(/F)C=C)CC1CC(CN)S(C)(=O)=O
InChIInChI=1S/C21H30FNO2S/c1-6-8-9-21-16(4)10-15(3)17(12-19(22)7-2)11-18(21)13-20(14-23)26(5,24)25/h6-9,12,18,20H,1-2,10-11,13-14,23H2,3-5H3/b9-8-,19-12+
InChIKeyBEVWLIIVTNEZOJ-GPJCGIPZSA-N
MW379.54 g/mol
LogP4.57
Rot. Bonds8

About 3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]-2-methylsulfonylpropan-1-amine

3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]-2-methylsulfonylpropan-1-amine (PubChem CID 143335759) has the molecular formula C21H30FNO2S and a molecular weight of 379.54 g/mol. Its IUPAC name is 3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]-2-methylsulfonylpropan-1-amine
PubChem CID143335759
Molecular FormulaC21H30FNO2S
Molecular Weight379.54 g/mol
Exact Mass379.20
IUPAC Name3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]-2-methylsulfonylpropan-1-amine
SMILESC=C/C=C\C1=C(C)CC(C)=C(/C=C(/F)C=C)CC1CC(CN)S(C)(=O)=O
InChIInChI=1S/C21H30FNO2S/c1-6-8-9-21-16(4)10-15(3)17(12-19(22)7-2)11-18(21)13-20(14-23)26(5,24)25/h6-9,12,18,20H,1-2,10-11,13-14,23H2,3-5H3/b9-8-,19-12+
InChIKeyBEVWLIIVTNEZOJ-GPJCGIPZSA-N
XLogP4.57
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]-2-methylsulfonylpropan-1-amine with MolForge

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Related Compounds

3-[6-Methyl-3-(2-propylpentylsulfonyl)cyclohexa-1,3-dien-1-yl]prop-2-en-1-amine
CID 90702076
3-[3-(2-Propylpentylsulfinyl)cyclohexa-2,4-dien-1-yl]propan-1-amine
CID 90785052
4-Ethenyl-6-(2-propylpentylsulfonyl)octa-2,4,6-trien-1-amine
CID 91061204
2-(8H-benzo[7]annulen-7-yl)-N-(cyclohexylmethyl)propane-1-sulfonamide
CID 141984065

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]-2-methylsulfonylpropan-1-amine?
The IUPAC name of 3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]-2-methylsulfonylpropan-1-amine (CID 143335759) is 3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for 3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]-2-methylsulfonylpropan-1-amine?
The canonical SMILES for 3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]-2-methylsulfonylpropan-1-amine is C=C/C=C\C1=C(C)CC(C)=C(/C=C(/F)C=C)CC1CC(CN)S(C)(=O)=O.
What is the InChIKey of 3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]-2-methylsulfonylpropan-1-amine?
The InChIKey is BEVWLIIVTNEZOJ-GPJCGIPZSA-N. The full InChI is InChI=1S/C21H30FNO2S/c1-6-8-9-21-16(4)10-15(3)17(12-19(22)7-2)11-18(21)13-20(14-23)26(5,24)25/h6-9,12,18,20H,1-2,10-11,13-14,23H2,3-5H3/b9-8-,19-12+.
What are the key properties of 3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]-2-methylsulfonylpropan-1-amine?
3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]-2-methylsulfonylpropan-1-amine has a molecular weight of 379.54 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1Z)-buta-1,3-dienyl]-6-[(1E)-2-fluorobuta-1,3-dienyl]-3,5-dimethylcyclohepta-2,5-dien-1-yl]-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 143335759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).