3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine

C11H13F2NO3S — CID 167493621

IUPAC3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CC(F)(F)C1
InChIInChI=1S/C11H13F2NO3S/c1-8-3-4-9(17-2)10(5-8)18(15,16)14-6-11(12,13)7-14/h3-5H,6-7H2,1-2H3
InChIKeyGKGUVRRPLRJNGJ-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.64
Rot. Bonds3

About 3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine

3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine (PubChem CID 167493621) has the molecular formula C11H13F2NO3S and a molecular weight of 277.29 g/mol. Its IUPAC name is 3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine.

Molecular Properties

Compound Name3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine
PubChem CID167493621
Molecular FormulaC11H13F2NO3S
Molecular Weight277.29 g/mol
Exact Mass277.06
IUPAC Name3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CC(F)(F)C1
InChIInChI=1S/C11H13F2NO3S/c1-8-3-4-9(17-2)10(5-8)18(15,16)14-6-11(12,13)7-14/h3-5H,6-7H2,1-2H3
InChIKeyGKGUVRRPLRJNGJ-UHFFFAOYSA-N
XLogP1.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-2,6-dione
CID 66085376
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
2-(2-methoxy-5-methylphenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
CID 71789655
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
8-(2,5-dimethylphenyl)sulfonyl-2-(2-methoxy-5-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 5171173
4-(2-methoxy-5-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2933021
3-ethylsulfonyl-1-(2-methoxy-5-methylphenyl)sulfonylazetidine
CID 121164660
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 775526
9-(2-methoxy-5-methylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 90510529
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 8818419
1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 113072830
1-[(2-methoxy-5-methylphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 9191483

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine?
The IUPAC name of 3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine (CID 167493621) is 3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine.
What is the SMILES notation for 3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine?
The canonical SMILES for 3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine is COc1ccc(C)cc1S(=O)(=O)N1CC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine?
The InChIKey is GKGUVRRPLRJNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3S/c1-8-3-4-9(17-2)10(5-8)18(15,16)14-6-11(12,13)7-14/h3-5H,6-7H2,1-2H3.
What are the key properties of 3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine?
3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine has a molecular weight of 277.29 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine is sourced from PubChem (CID 167493621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).