1-benzylsulfonyl-3-[(4-fluorophenyl)methoxy]azetidine

C17H18FNO3S — CID 53008532

IUPAC1-benzylsulfonyl-3-[(4-fluorophenyl)methoxy]azetidine
SMILESO=S(=O)(Cc1ccccc1)N1CC(OCc2ccc(F)cc2)C1
InChIInChI=1S/C17H18FNO3S/c18-16-8-6-14(7-9-16)12-22-17-10-19(11-17)23(20,21)13-15-4-2-1-3-5-15/h1-9,17H,10-13H2
InChIKeyIOHUTTCKNZAQEI-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.56
Rot. Bonds6

About 1-benzylsulfonyl-3-[(4-fluorophenyl)methoxy]azetidine

1-benzylsulfonyl-3-[(4-fluorophenyl)methoxy]azetidine (PubChem CID 53008532) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-benzylsulfonyl-3-[(4-fluorophenyl)methoxy]azetidine.

Molecular Properties

Compound Name1-benzylsulfonyl-3-[(4-fluorophenyl)methoxy]azetidine
PubChem CID53008532
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC Name1-benzylsulfonyl-3-[(4-fluorophenyl)methoxy]azetidine
SMILESO=S(=O)(Cc1ccccc1)N1CC(OCc2ccc(F)cc2)C1
InChIInChI=1S/C17H18FNO3S/c18-16-8-6-14(7-9-16)12-22-17-10-19(11-17)23(20,21)13-15-4-2-1-3-5-15/h1-9,17H,10-13H2
InChIKeyIOHUTTCKNZAQEI-UHFFFAOYSA-N
XLogP2.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-3-[(4-fluorophenyl)methoxy]azetidine?
The IUPAC name of 1-benzylsulfonyl-3-[(4-fluorophenyl)methoxy]azetidine (CID 53008532) is 1-benzylsulfonyl-3-[(4-fluorophenyl)methoxy]azetidine.
What is the SMILES notation for 1-benzylsulfonyl-3-[(4-fluorophenyl)methoxy]azetidine?
The canonical SMILES for 1-benzylsulfonyl-3-[(4-fluorophenyl)methoxy]azetidine is O=S(=O)(Cc1ccccc1)N1CC(OCc2ccc(F)cc2)C1.
What is the InChIKey of 1-benzylsulfonyl-3-[(4-fluorophenyl)methoxy]azetidine?
The InChIKey is IOHUTTCKNZAQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3S/c18-16-8-6-14(7-9-16)12-22-17-10-19(11-17)23(20,21)13-15-4-2-1-3-5-15/h1-9,17H,10-13H2.
What are the key properties of 1-benzylsulfonyl-3-[(4-fluorophenyl)methoxy]azetidine?
1-benzylsulfonyl-3-[(4-fluorophenyl)methoxy]azetidine has a molecular weight of 335.40 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-3-[(4-fluorophenyl)methoxy]azetidine is sourced from PubChem (CID 53008532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).