1-[2-(2-fluoroethyl)-5-methylphenyl]sulfonyl-4-phenylmethoxyazepane

C22H28FNO3S — CID 118230410

IUPAC1-[2-(2-fluoroethyl)-5-methylphenyl]sulfonyl-4-phenylmethoxyazepane
SMILESCc1ccc(CCF)c(S(=O)(=O)N2CCCC(OCc3ccccc3)CC2)c1
InChIInChI=1S/C22H28FNO3S/c1-18-9-10-20(11-13-23)22(16-18)28(25,26)24-14-5-8-21(12-15-24)27-17-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,21H,5,8,11-15,17H2,1H3
InChIKeyRGKBPXNQEFBMKV-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.27
Rot. Bonds7

About 1-[2-(2-fluoroethyl)-5-methylphenyl]sulfonyl-4-phenylmethoxyazepane

1-[2-(2-fluoroethyl)-5-methylphenyl]sulfonyl-4-phenylmethoxyazepane (PubChem CID 118230410) has the molecular formula C22H28FNO3S and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[2-(2-fluoroethyl)-5-methylphenyl]sulfonyl-4-phenylmethoxyazepane.

Molecular Properties

Compound Name1-[2-(2-fluoroethyl)-5-methylphenyl]sulfonyl-4-phenylmethoxyazepane
PubChem CID118230410
Molecular FormulaC22H28FNO3S
Molecular Weight405.54 g/mol
Exact Mass405.18
IUPAC Name1-[2-(2-fluoroethyl)-5-methylphenyl]sulfonyl-4-phenylmethoxyazepane
SMILESCc1ccc(CCF)c(S(=O)(=O)N2CCCC(OCc3ccccc3)CC2)c1
InChIInChI=1S/C22H28FNO3S/c1-18-9-10-20(11-13-23)22(16-18)28(25,26)24-14-5-8-21(12-15-24)27-17-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,21H,5,8,11-15,17H2,1H3
InChIKeyRGKBPXNQEFBMKV-UHFFFAOYSA-N
XLogP4.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-(2-fluoroethyl)-5-methylphenyl]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)-5-methylphenyl]sulfonyl-4-phenylmethoxyazepane?
The IUPAC name of 1-[2-(2-fluoroethyl)-5-methylphenyl]sulfonyl-4-phenylmethoxyazepane (CID 118230410) is 1-[2-(2-fluoroethyl)-5-methylphenyl]sulfonyl-4-phenylmethoxyazepane.
What is the SMILES notation for 1-[2-(2-fluoroethyl)-5-methylphenyl]sulfonyl-4-phenylmethoxyazepane?
The canonical SMILES for 1-[2-(2-fluoroethyl)-5-methylphenyl]sulfonyl-4-phenylmethoxyazepane is Cc1ccc(CCF)c(S(=O)(=O)N2CCCC(OCc3ccccc3)CC2)c1.
What is the InChIKey of 1-[2-(2-fluoroethyl)-5-methylphenyl]sulfonyl-4-phenylmethoxyazepane?
The InChIKey is RGKBPXNQEFBMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO3S/c1-18-9-10-20(11-13-23)22(16-18)28(25,26)24-14-5-8-21(12-15-24)27-17-19-6-3-2-4-7-19/h2-4,6-7,9-10,16,21H,5,8,11-15,17H2,1H3.
What are the key properties of 1-[2-(2-fluoroethyl)-5-methylphenyl]sulfonyl-4-phenylmethoxyazepane?
1-[2-(2-fluoroethyl)-5-methylphenyl]sulfonyl-4-phenylmethoxyazepane has a molecular weight of 405.54 g/mol, XLogP of 4.27, 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)-5-methylphenyl]sulfonyl-4-phenylmethoxyazepane is sourced from PubChem (CID 118230410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).