N-[2-fluoro-3-(3-methoxyoxiran-2-yl)phenyl]propane-1-sulfonamide

C12H16FNO4S — CID 123442427

IUPACN-[2-fluoro-3-(3-methoxyoxiran-2-yl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(C2OC2OC)c1F
InChIInChI=1S/C12H16FNO4S/c1-3-7-19(15,16)14-9-6-4-5-8(10(9)13)11-12(17-2)18-11/h4-6,11-12,14H,3,7H2,1-2H3
InChIKeyNEYKJZUKNDNZAK-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.02
Rot. Bonds6

About N-[2-fluoro-3-(3-methoxyoxiran-2-yl)phenyl]propane-1-sulfonamide

N-[2-fluoro-3-(3-methoxyoxiran-2-yl)phenyl]propane-1-sulfonamide (PubChem CID 123442427) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is N-[2-fluoro-3-(3-methoxyoxiran-2-yl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-3-(3-methoxyoxiran-2-yl)phenyl]propane-1-sulfonamide
PubChem CID123442427
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC NameN-[2-fluoro-3-(3-methoxyoxiran-2-yl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(C2OC2OC)c1F
InChIInChI=1S/C12H16FNO4S/c1-3-7-19(15,16)14-9-6-4-5-8(10(9)13)11-12(17-2)18-11/h4-6,11-12,14H,3,7H2,1-2H3
InChIKeyNEYKJZUKNDNZAK-UHFFFAOYSA-N
XLogP2.02
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-(3-methoxyoxiran-2-yl)phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2-fluoro-3-(3-methoxyoxiran-2-yl)phenyl]propane-1-sulfonamide (CID 123442427) is N-[2-fluoro-3-(3-methoxyoxiran-2-yl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2-fluoro-3-(3-methoxyoxiran-2-yl)phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2-fluoro-3-(3-methoxyoxiran-2-yl)phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(C2OC2OC)c1F.
What is the InChIKey of N-[2-fluoro-3-(3-methoxyoxiran-2-yl)phenyl]propane-1-sulfonamide?
The InChIKey is NEYKJZUKNDNZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-3-7-19(15,16)14-9-6-4-5-8(10(9)13)11-12(17-2)18-11/h4-6,11-12,14H,3,7H2,1-2H3.
What are the key properties of N-[2-fluoro-3-(3-methoxyoxiran-2-yl)phenyl]propane-1-sulfonamide?
N-[2-fluoro-3-(3-methoxyoxiran-2-yl)phenyl]propane-1-sulfonamide has a molecular weight of 289.33 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-(3-methoxyoxiran-2-yl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 123442427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).