7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane

C18H17F4NO3S2 — CID 90630441

IUPAC7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C18H17F4NO3S2/c19-16-4-2-1-3-15(16)17-9-10-23(11-12-27-17)28(24,25)14-7-5-13(6-8-14)26-18(20,21)22/h1-8,17H,9-12H2
InChIKeyPSBGLXCSVRMLHF-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.59
Rot. Bonds4

About 7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane

7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane (PubChem CID 90630441) has the molecular formula C18H17F4NO3S2 and a molecular weight of 435.46 g/mol. Its IUPAC name is 7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
PubChem CID90630441
Molecular FormulaC18H17F4NO3S2
Molecular Weight435.46 g/mol
Exact Mass435.06
IUPAC Name7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C18H17F4NO3S2/c19-16-4-2-1-3-15(16)17-9-10-23(11-12-27-17)28(24,25)14-7-5-13(6-8-14)26-18(20,21)22/h1-8,17H,9-12H2
InChIKeyPSBGLXCSVRMLHF-UHFFFAOYSA-N
XLogP4.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate
CID 90630467
4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-1,2-oxazole
CID 90630510
4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane
CID 90630456
4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane
CID 90629912
7-(2,5-difluorophenyl)-4-(4-ethylphenyl)sulfonyl-1,4-thiazepane
CID 90631992
7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane
CID 121163765
4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631477
7-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonyl-1,4-thiazepane
CID 90631938
7-(2-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,4-thiazepane
CID 90630482
7-(2-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193126
4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629597
7-phenyl-4-[2-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
CID 73169058

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane?
The IUPAC name of 7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane (CID 90630441) is 7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane.
What is the SMILES notation for 7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane?
The canonical SMILES for 7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of 7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane?
The InChIKey is PSBGLXCSVRMLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4NO3S2/c19-16-4-2-1-3-15(16)17-9-10-23(11-12-27-17)28(24,25)14-7-5-13(6-8-14)26-18(20,21)22/h1-8,17H,9-12H2.
What are the key properties of 7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane?
7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane has a molecular weight of 435.46 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane is sourced from PubChem (CID 90630441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).