2-fluoro-N-[2-(5-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]benzenesulfonamide

C14H19FN2O4S — CID 136543557

IUPAC2-fluoro-N-[2-(5-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]benzenesulfonamide
SMILESCC1CCOCCN1C(=O)CNS(=O)(=O)c1ccccc1F
InChIInChI=1S/C14H19FN2O4S/c1-11-6-8-21-9-7-17(11)14(18)10-16-22(19,20)13-5-3-2-4-12(13)15/h2-5,11,16H,6-10H2,1H3
InChIKeyXJNBFNKWUCSUEZ-UHFFFAOYSA-N
MW330.38 g/mol
LogP0.74
Rot. Bonds4

About 2-fluoro-N-[2-(5-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]benzenesulfonamide

2-fluoro-N-[2-(5-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]benzenesulfonamide (PubChem CID 136543557) has the molecular formula C14H19FN2O4S and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-fluoro-N-[2-(5-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[2-(5-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]benzenesulfonamide
PubChem CID136543557
Molecular FormulaC14H19FN2O4S
Molecular Weight330.38 g/mol
Exact Mass330.10
IUPAC Name2-fluoro-N-[2-(5-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]benzenesulfonamide
SMILESCC1CCOCCN1C(=O)CNS(=O)(=O)c1ccccc1F
InChIInChI=1S/C14H19FN2O4S/c1-11-6-8-21-9-7-17(11)14(18)10-16-22(19,20)13-5-3-2-4-12(13)15/h2-5,11,16H,6-10H2,1H3
InChIKeyXJNBFNKWUCSUEZ-UHFFFAOYSA-N
XLogP0.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-(5-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[2-(5-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]benzenesulfonamide (CID 136543557) is 2-fluoro-N-[2-(5-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[2-(5-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[2-(5-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]benzenesulfonamide is CC1CCOCCN1C(=O)CNS(=O)(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[2-(5-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]benzenesulfonamide?
The InChIKey is XJNBFNKWUCSUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4S/c1-11-6-8-21-9-7-17(11)14(18)10-16-22(19,20)13-5-3-2-4-12(13)15/h2-5,11,16H,6-10H2,1H3.
What are the key properties of 2-fluoro-N-[2-(5-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]benzenesulfonamide?
2-fluoro-N-[2-(5-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]benzenesulfonamide has a molecular weight of 330.38 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-(5-methyl-1,4-oxazepan-4-yl)-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 136543557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).