1-[2-(2-fluoroethyl)phenyl]sulfonyl-4-phenylmethoxyazepane

C21H26FNO3S — CID 118230412

IUPAC1-[2-(2-fluoroethyl)phenyl]sulfonyl-4-phenylmethoxyazepane
SMILESO=S(=O)(c1ccccc1CCF)N1CCCC(OCc2ccccc2)CC1
InChIInChI=1S/C21H26FNO3S/c22-14-12-19-9-4-5-11-21(19)27(24,25)23-15-6-10-20(13-16-23)26-17-18-7-2-1-3-8-18/h1-5,7-9,11,20H,6,10,12-17H2
InChIKeyYZBCJUKEMSGQNU-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.96
Rot. Bonds7

About 1-[2-(2-fluoroethyl)phenyl]sulfonyl-4-phenylmethoxyazepane

1-[2-(2-fluoroethyl)phenyl]sulfonyl-4-phenylmethoxyazepane (PubChem CID 118230412) has the molecular formula C21H26FNO3S and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-[2-(2-fluoroethyl)phenyl]sulfonyl-4-phenylmethoxyazepane.

Molecular Properties

Compound Name1-[2-(2-fluoroethyl)phenyl]sulfonyl-4-phenylmethoxyazepane
PubChem CID118230412
Molecular FormulaC21H26FNO3S
Molecular Weight391.51 g/mol
Exact Mass391.16
IUPAC Name1-[2-(2-fluoroethyl)phenyl]sulfonyl-4-phenylmethoxyazepane
SMILESO=S(=O)(c1ccccc1CCF)N1CCCC(OCc2ccccc2)CC1
InChIInChI=1S/C21H26FNO3S/c22-14-12-19-9-4-5-11-21(19)27(24,25)23-15-6-10-20(13-16-23)26-17-18-7-2-1-3-8-18/h1-5,7-9,11,20H,6,10,12-17H2
InChIKeyYZBCJUKEMSGQNU-UHFFFAOYSA-N
XLogP3.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-(2-fluoroethyl)phenyl]sulfonyl-4-phenylmethoxyazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluoroethyl)phenyl]sulfonyl-4-phenylmethoxyazepane?
The IUPAC name of 1-[2-(2-fluoroethyl)phenyl]sulfonyl-4-phenylmethoxyazepane (CID 118230412) is 1-[2-(2-fluoroethyl)phenyl]sulfonyl-4-phenylmethoxyazepane.
What is the SMILES notation for 1-[2-(2-fluoroethyl)phenyl]sulfonyl-4-phenylmethoxyazepane?
The canonical SMILES for 1-[2-(2-fluoroethyl)phenyl]sulfonyl-4-phenylmethoxyazepane is O=S(=O)(c1ccccc1CCF)N1CCCC(OCc2ccccc2)CC1.
What is the InChIKey of 1-[2-(2-fluoroethyl)phenyl]sulfonyl-4-phenylmethoxyazepane?
The InChIKey is YZBCJUKEMSGQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3S/c22-14-12-19-9-4-5-11-21(19)27(24,25)23-15-6-10-20(13-16-23)26-17-18-7-2-1-3-8-18/h1-5,7-9,11,20H,6,10,12-17H2.
What are the key properties of 1-[2-(2-fluoroethyl)phenyl]sulfonyl-4-phenylmethoxyazepane?
1-[2-(2-fluoroethyl)phenyl]sulfonyl-4-phenylmethoxyazepane has a molecular weight of 391.51 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluoroethyl)phenyl]sulfonyl-4-phenylmethoxyazepane is sourced from PubChem (CID 118230412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).