2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]ethanesulfonyl fluoride

C21H24FNO2S — CID 130224605

IUPAC2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]ethanesulfonyl fluoride
SMILESCN(CCCC1c2ccccc2C=Cc2ccccc21)CCS(=O)(=O)F
InChIInChI=1S/C21H24FNO2S/c1-23(15-16-26(22,24)25)14-6-11-21-19-9-4-2-7-17(19)12-13-18-8-3-5-10-20(18)21/h2-5,7-10,12-13,21H,6,11,14-16H2,1H3
InChIKeyPRIZDOUFWWEYGO-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.31
Rot. Bonds7

About 2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]ethanesulfonyl fluoride

2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]ethanesulfonyl fluoride (PubChem CID 130224605) has the molecular formula C21H24FNO2S and a molecular weight of 373.49 g/mol. Its IUPAC name is 2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]ethanesulfonyl fluoride.

Molecular Properties

Compound Name2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]ethanesulfonyl fluoride
PubChem CID130224605
Molecular FormulaC21H24FNO2S
Molecular Weight373.49 g/mol
Exact Mass373.15
IUPAC Name2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]ethanesulfonyl fluoride
SMILESCN(CCCC1c2ccccc2C=Cc2ccccc21)CCS(=O)(=O)F
InChIInChI=1S/C21H24FNO2S/c1-23(15-16-26(22,24)25)14-6-11-21-19-9-4-2-7-17(19)12-13-18-8-3-5-10-20(18)21/h2-5,7-10,12-13,21H,6,11,14-16H2,1H3
InChIKeyPRIZDOUFWWEYGO-UHFFFAOYSA-N
XLogP4.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]ethanesulfonyl fluoride?
The IUPAC name of 2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]ethanesulfonyl fluoride (CID 130224605) is 2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]ethanesulfonyl fluoride.
What is the SMILES notation for 2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]ethanesulfonyl fluoride?
The canonical SMILES for 2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]ethanesulfonyl fluoride is CN(CCCC1c2ccccc2C=Cc2ccccc21)CCS(=O)(=O)F.
What is the InChIKey of 2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]ethanesulfonyl fluoride?
The InChIKey is PRIZDOUFWWEYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO2S/c1-23(15-16-26(22,24)25)14-6-11-21-19-9-4-2-7-17(19)12-13-18-8-3-5-10-20(18)21/h2-5,7-10,12-13,21H,6,11,14-16H2,1H3.
What are the key properties of 2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]ethanesulfonyl fluoride?
2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]ethanesulfonyl fluoride has a molecular weight of 373.49 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propyl]amino]ethanesulfonyl fluoride is sourced from PubChem (CID 130224605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).