4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-1,2-oxazole

C14H15FN2O3S2 — CID 90630510

IUPAC4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-1,2-oxazole
SMILESO=S(=O)(c1cnoc1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C14H15FN2O3S2/c15-13-4-2-1-3-12(13)14-5-6-17(7-8-21-14)22(18,19)11-9-16-20-10-11/h1-4,9-10,14H,5-8H2
InChIKeyJIGNMDGHTXSVBO-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.68
Rot. Bonds3

About 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-1,2-oxazole

4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-1,2-oxazole (PubChem CID 90630510) has the molecular formula C14H15FN2O3S2 and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-1,2-oxazole.

Molecular Properties

Compound Name4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-1,2-oxazole
PubChem CID90630510
Molecular FormulaC14H15FN2O3S2
Molecular Weight342.42 g/mol
Exact Mass342.05
IUPAC Name4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-1,2-oxazole
SMILESO=S(=O)(c1cnoc1)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C14H15FN2O3S2/c15-13-4-2-1-3-12(13)14-5-6-17(7-8-21-14)22(18,19)11-9-16-20-10-11/h1-4,9-10,14H,5-8H2
InChIKeyJIGNMDGHTXSVBO-UHFFFAOYSA-N
XLogP2.68
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631477
methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate
CID 90630467
4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane
CID 90629912
7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane
CID 121163765
(7R)-4-[(4-chlorophenyl)methylsulfonyl]-7-(2-fluorophenyl)-1,4-thiazepane
CID 124670926
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
7-(2-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,4-thiazepane
CID 90630482
4-(4-ethoxy-3-methylphenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631515
7-(2-methylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-thiazepane
CID 90631498

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-1,2-oxazole?
The IUPAC name of 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-1,2-oxazole (CID 90630510) is 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-1,2-oxazole.
What is the SMILES notation for 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-1,2-oxazole?
The canonical SMILES for 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-1,2-oxazole is O=S(=O)(c1cnoc1)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-1,2-oxazole?
The InChIKey is JIGNMDGHTXSVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3S2/c15-13-4-2-1-3-12(13)14-5-6-17(7-8-21-14)22(18,19)11-9-16-20-10-11/h1-4,9-10,14H,5-8H2.
What are the key properties of 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-1,2-oxazole?
4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-1,2-oxazole has a molecular weight of 342.42 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-1,2-oxazole is sourced from PubChem (CID 90630510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).