4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane

C17H16F3NO2S2 — CID 90630456

IUPAC4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C17H16F3NO2S2/c18-12-5-6-15(20)17(11-12)25(22,23)21-8-7-16(24-10-9-21)13-3-1-2-4-14(13)19/h1-6,11,16H,7-10H2
InChIKeyHBQKMGDOGHIBGJ-UHFFFAOYSA-N
MW387.45 g/mol
LogP3.97
Rot. Bonds3

About 4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane

4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane (PubChem CID 90630456) has the molecular formula C17H16F3NO2S2 and a molecular weight of 387.45 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane
PubChem CID90630456
Molecular FormulaC17H16F3NO2S2
Molecular Weight387.45 g/mol
Exact Mass387.06
IUPAC Name4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C17H16F3NO2S2/c18-12-5-6-15(20)17(11-12)25(22,23)21-8-7-16(24-10-9-21)13-3-1-2-4-14(13)19/h1-6,11,16H,7-10H2
InChIKeyHBQKMGDOGHIBGJ-UHFFFAOYSA-N
XLogP3.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane with MolForge

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

Launch Full Analysis

Related Compounds

4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631477
7-(2,5-difluorophenyl)-4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 90631954
7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane
CID 90630429
7-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonyl-1,4-thiazepane
CID 90631938
4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-1,2-oxazole
CID 90630510
7-(2,5-difluorophenyl)-4-(4-ethylphenyl)sulfonyl-1,4-thiazepane
CID 90631992
(7R)-4-[(4-chlorophenyl)methylsulfonyl]-7-(2-fluorophenyl)-1,4-thiazepane
CID 124670926
7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
CID 90630441
methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate
CID 90630467
5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one
CID 90632024
4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633133
7-(2-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,4-thiazepane
CID 90630482

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane?
The IUPAC name of 4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane (CID 90630456) is 4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane.
What is the SMILES notation for 4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane?
The canonical SMILES for 4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane is O=S(=O)(c1cc(F)ccc1F)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of 4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane?
The InChIKey is HBQKMGDOGHIBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2S2/c18-12-5-6-15(20)17(11-12)25(22,23)21-8-7-16(24-10-9-21)13-3-1-2-4-14(13)19/h1-6,11,16H,7-10H2.
What are the key properties of 4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane?
4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane has a molecular weight of 387.45 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane is sourced from PubChem (CID 90630456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).