7-(2-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,4-thiazepane

C19H19F4NO2S2 — CID 90630482

IUPAC7-(2-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,4-thiazepane
SMILESO=S(=O)(Cc1ccc(C(F)(F)F)cc1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C19H19F4NO2S2/c20-17-4-2-1-3-16(17)18-9-10-24(11-12-27-18)28(25,26)13-14-5-7-15(8-6-14)19(21,22)23/h1-8,18H,9-13H2
InChIKeyUWWXFODFJNXDLA-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.85
Rot. Bonds4

About 7-(2-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,4-thiazepane

7-(2-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,4-thiazepane (PubChem CID 90630482) has the molecular formula C19H19F4NO2S2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 7-(2-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,4-thiazepane.

Molecular Properties

Compound Name7-(2-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,4-thiazepane
PubChem CID90630482
Molecular FormulaC19H19F4NO2S2
Molecular Weight433.49 g/mol
Exact Mass433.08
IUPAC Name7-(2-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,4-thiazepane
SMILESO=S(=O)(Cc1ccc(C(F)(F)F)cc1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C19H19F4NO2S2/c20-17-4-2-1-3-16(17)18-9-10-24(11-12-27-18)28(25,26)13-14-5-7-15(8-6-14)19(21,22)23/h1-8,18H,9-13H2
InChIKeyUWWXFODFJNXDLA-UHFFFAOYSA-N
XLogP4.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(7R)-4-[(4-chlorophenyl)methylsulfonyl]-7-(2-fluorophenyl)-1,4-thiazepane
CID 124670926
4-[(4-chlorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane
CID 90633092
7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
CID 90630441
4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane
CID 90630456
7-(2-methylphenyl)-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane
CID 90631545
4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-1,2-oxazole
CID 90630510
4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631477
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 121163818
methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate
CID 90630467
7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane
CID 90630429
4-ethylsulfonyl-7-phenyl-1,4-thiazepane
CID 90629593
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-methylpropan-1-one
CID 90630057

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,4-thiazepane?
The IUPAC name of 7-(2-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,4-thiazepane (CID 90630482) is 7-(2-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,4-thiazepane.
What is the SMILES notation for 7-(2-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,4-thiazepane?
The canonical SMILES for 7-(2-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,4-thiazepane is O=S(=O)(Cc1ccc(C(F)(F)F)cc1)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of 7-(2-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,4-thiazepane?
The InChIKey is UWWXFODFJNXDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4NO2S2/c20-17-4-2-1-3-16(17)18-9-10-24(11-12-27-18)28(25,26)13-14-5-7-15(8-6-14)19(21,22)23/h1-8,18H,9-13H2.
What are the key properties of 7-(2-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,4-thiazepane?
7-(2-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,4-thiazepane has a molecular weight of 433.49 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,4-thiazepane is sourced from PubChem (CID 90630482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).