5-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

C17H15FN2O6S2 — CID 90593251

IUPAC5-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(S(=O)(=O)N3CC(S(=O)(=O)c4ccc(F)cc4)C3)cc21
InChIInChI=1S/C17H15FN2O6S2/c1-19-15-8-13(6-7-16(15)26-17(19)21)28(24,25)20-9-14(10-20)27(22,23)12-4-2-11(18)3-5-12/h2-8,14H,9-10H2,1H3
InChIKeyGJUGXWKYQFHNPC-UHFFFAOYSA-N
MW426.45 g/mol
LogP1.12
Rot. Bonds4

About 5-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one

5-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (PubChem CID 90593251) has the molecular formula C17H15FN2O6S2 and a molecular weight of 426.45 g/mol. Its IUPAC name is 5-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
PubChem CID90593251
Molecular FormulaC17H15FN2O6S2
Molecular Weight426.45 g/mol
Exact Mass426.04
IUPAC Name5-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(S(=O)(=O)N3CC(S(=O)(=O)c4ccc(F)cc4)C3)cc21
InChIInChI=1S/C17H15FN2O6S2/c1-19-15-8-13(6-7-16(15)26-17(19)21)28(24,25)20-9-14(10-20)27(22,23)12-4-2-11(18)3-5-12/h2-8,14H,9-10H2,1H3
InChIKeyGJUGXWKYQFHNPC-UHFFFAOYSA-N
XLogP1.12
TPSA106.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one 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

3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 90587052
6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 79411361
5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one
CID 90632024
3-[1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155375
1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine
CID 90593207
5-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 70772423
6-(3-hydroxyazetidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 55178205
3-methyl-5-(2-phenylmorpholin-4-yl)sulfonyl-1,3-benzoxazol-2-one
CID 71806101
3-(4-fluorophenyl)sulfonyl-1-(2,3,5,6-tetramethylphenyl)sulfonylazetidine
CID 90593214
3-methyl-5-[(3R)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]sulfonyl-1,3-benzoxazol-2-one
CID 129357707
1-(4-ethoxy-3-methylphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine
CID 90593218
N-[4-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonylphenyl]acetamide
CID 90593215

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one (CID 90593251) is 5-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(S(=O)(=O)N3CC(S(=O)(=O)c4ccc(F)cc4)C3)cc21.
What is the InChIKey of 5-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is GJUGXWKYQFHNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O6S2/c1-19-15-8-13(6-7-16(15)26-17(19)21)28(24,25)20-9-14(10-20)27(22,23)12-4-2-11(18)3-5-12/h2-8,14H,9-10H2,1H3.
What are the key properties of 5-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one?
5-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 426.45 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 90593251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).