5-(3-fluoro-3-phenylazetidin-1-yl)sulfonyl-1,3-dihydro-2-benzothiophene 2,2-dioxide

C17H16FNO4S2 — CID 166433832

IUPAC5-(3-fluoro-3-phenylazetidin-1-yl)sulfonyl-1,3-dihydro-2-benzothiophene 2,2-dioxide
SMILESO=S1(=O)Cc2ccc(S(=O)(=O)N3CC(F)(c4ccccc4)C3)cc2C1
InChIInChI=1S/C17H16FNO4S2/c18-17(15-4-2-1-3-5-15)11-19(12-17)25(22,23)16-7-6-13-9-24(20,21)10-14(13)8-16/h1-8H,9-12H2
InChIKeyFRQNBJXORVWYBU-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.98
Rot. Bonds3

About 5-(3-fluoro-3-phenylazetidin-1-yl)sulfonyl-1,3-dihydro-2-benzothiophene 2,2-dioxide

5-(3-fluoro-3-phenylazetidin-1-yl)sulfonyl-1,3-dihydro-2-benzothiophene 2,2-dioxide (PubChem CID 166433832) has the molecular formula C17H16FNO4S2 and a molecular weight of 381.45 g/mol. Its IUPAC name is 5-(3-fluoro-3-phenylazetidin-1-yl)sulfonyl-1,3-dihydro-2-benzothiophene 2,2-dioxide.

Molecular Properties

Compound Name5-(3-fluoro-3-phenylazetidin-1-yl)sulfonyl-1,3-dihydro-2-benzothiophene 2,2-dioxide
PubChem CID166433832
Molecular FormulaC17H16FNO4S2
Molecular Weight381.45 g/mol
Exact Mass381.05
IUPAC Name5-(3-fluoro-3-phenylazetidin-1-yl)sulfonyl-1,3-dihydro-2-benzothiophene 2,2-dioxide
SMILESO=S1(=O)Cc2ccc(S(=O)(=O)N3CC(F)(c4ccccc4)C3)cc2C1
InChIInChI=1S/C17H16FNO4S2/c18-17(15-4-2-1-3-5-15)11-19(12-17)25(22,23)16-7-6-13-9-24(20,21)10-14(13)8-16/h1-8H,9-12H2
InChIKeyFRQNBJXORVWYBU-UHFFFAOYSA-N
XLogP1.98
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-3-phenylazetidin-1-yl)sulfonyl-1,3-dihydro-2-benzothiophene 2,2-dioxide?
The IUPAC name of 5-(3-fluoro-3-phenylazetidin-1-yl)sulfonyl-1,3-dihydro-2-benzothiophene 2,2-dioxide (CID 166433832) is 5-(3-fluoro-3-phenylazetidin-1-yl)sulfonyl-1,3-dihydro-2-benzothiophene 2,2-dioxide.
What is the SMILES notation for 5-(3-fluoro-3-phenylazetidin-1-yl)sulfonyl-1,3-dihydro-2-benzothiophene 2,2-dioxide?
The canonical SMILES for 5-(3-fluoro-3-phenylazetidin-1-yl)sulfonyl-1,3-dihydro-2-benzothiophene 2,2-dioxide is O=S1(=O)Cc2ccc(S(=O)(=O)N3CC(F)(c4ccccc4)C3)cc2C1.
What is the InChIKey of 5-(3-fluoro-3-phenylazetidin-1-yl)sulfonyl-1,3-dihydro-2-benzothiophene 2,2-dioxide?
The InChIKey is FRQNBJXORVWYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4S2/c18-17(15-4-2-1-3-5-15)11-19(12-17)25(22,23)16-7-6-13-9-24(20,21)10-14(13)8-16/h1-8H,9-12H2.
What are the key properties of 5-(3-fluoro-3-phenylazetidin-1-yl)sulfonyl-1,3-dihydro-2-benzothiophene 2,2-dioxide?
5-(3-fluoro-3-phenylazetidin-1-yl)sulfonyl-1,3-dihydro-2-benzothiophene 2,2-dioxide has a molecular weight of 381.45 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-3-phenylazetidin-1-yl)sulfonyl-1,3-dihydro-2-benzothiophene 2,2-dioxide is sourced from PubChem (CID 166433832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).