2-fluoro-N-[3-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]benzenesulfonamide

C18H18F2N2O5S2 — CID 71809222

IUPAC2-fluoro-N-[3-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccccc1F)N1CC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C18H18F2N2O5S2/c19-13-5-7-14(8-6-13)28(24,25)15-11-22(12-15)18(23)9-10-21-29(26,27)17-4-2-1-3-16(17)20/h1-8,15,21H,9-12H2
InChIKeyRIFPTKYPDRYORF-UHFFFAOYSA-N
MW444.48 g/mol
LogP1.32
Rot. Bonds7

About 2-fluoro-N-[3-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]benzenesulfonamide

2-fluoro-N-[3-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 71809222) has the molecular formula C18H18F2N2O5S2 and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-fluoro-N-[3-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID71809222
Molecular FormulaC18H18F2N2O5S2
Molecular Weight444.48 g/mol
Exact Mass444.06
IUPAC Name2-fluoro-N-[3-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccccc1F)N1CC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C18H18F2N2O5S2/c19-13-5-7-14(8-6-13)28(24,25)15-11-22(12-15)18(23)9-10-21-29(26,27)17-4-2-1-3-16(17)20/h1-8,15,21H,9-12H2
InChIKeyRIFPTKYPDRYORF-UHFFFAOYSA-N
XLogP1.32
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[3-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]benzenesulfonamide (CID 71809222) is 2-fluoro-N-[3-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[3-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[3-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]benzenesulfonamide is O=C(CCNS(=O)(=O)c1ccccc1F)N1CC(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 2-fluoro-N-[3-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is RIFPTKYPDRYORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O5S2/c19-13-5-7-14(8-6-13)28(24,25)15-11-22(12-15)18(23)9-10-21-29(26,27)17-4-2-1-3-16(17)20/h1-8,15,21H,9-12H2.
What are the key properties of 2-fluoro-N-[3-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]benzenesulfonamide?
2-fluoro-N-[3-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 444.48 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 71809222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).