[1-(benzenesulfonyl)-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol

C18H17FN2O4S — CID 167328206

IUPAC[1-(benzenesulfonyl)-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol
SMILES[C-]#[N+]c1ccc(OCC2(CO)CN(S(=O)(=O)c3ccccc3)C2)cc1F
InChIInChI=1S/C18H17FN2O4S/c1-20-17-8-7-14(9-16(17)19)25-13-18(12-22)10-21(11-18)26(23,24)15-5-3-2-4-6-15/h2-9,22H,10-13H2
InChIKeyZVSBZLVXGBCNMZ-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.44
Rot. Bonds6

About [1-(benzenesulfonyl)-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol

[1-(benzenesulfonyl)-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol (PubChem CID 167328206) has the molecular formula C18H17FN2O4S and a molecular weight of 376.41 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol
PubChem CID167328206
Molecular FormulaC18H17FN2O4S
Molecular Weight376.41 g/mol
Exact Mass376.09
IUPAC Name[1-(benzenesulfonyl)-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol
SMILES[C-]#[N+]c1ccc(OCC2(CO)CN(S(=O)(=O)c3ccccc3)C2)cc1F
InChIInChI=1S/C18H17FN2O4S/c1-20-17-8-7-14(9-16(17)19)25-13-18(12-22)10-21(11-18)26(23,24)15-5-3-2-4-6-15/h2-9,22H,10-13H2
InChIKeyZVSBZLVXGBCNMZ-UHFFFAOYSA-N
XLogP2.44
TPSA71.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol?
The IUPAC name of [1-(benzenesulfonyl)-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol (CID 167328206) is [1-(benzenesulfonyl)-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol.
What is the SMILES notation for [1-(benzenesulfonyl)-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol?
The canonical SMILES for [1-(benzenesulfonyl)-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol is [C-]#[N+]c1ccc(OCC2(CO)CN(S(=O)(=O)c3ccccc3)C2)cc1F.
What is the InChIKey of [1-(benzenesulfonyl)-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol?
The InChIKey is ZVSBZLVXGBCNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S/c1-20-17-8-7-14(9-16(17)19)25-13-18(12-22)10-21(11-18)26(23,24)15-5-3-2-4-6-15/h2-9,22H,10-13H2.
What are the key properties of [1-(benzenesulfonyl)-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol?
[1-(benzenesulfonyl)-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol has a molecular weight of 376.41 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-3-[(3-fluoro-4-isocyanophenoxy)methyl]azetidin-3-yl]methanol is sourced from PubChem (CID 167328206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).