3-fluoro-N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-pyrazol-1-ylbenzenesulfonamide

C16H20FN3O3S — CID 97255230

IUPAC3-fluoro-N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-pyrazol-1-ylbenzenesulfonamide
SMILESC[C@H]1C[C@H](CNS(=O)(=O)c2ccc(-n3cccn3)c(F)c2)CCO1
InChIInChI=1S/C16H20FN3O3S/c1-12-9-13(5-8-23-12)11-19-24(21,22)14-3-4-16(15(17)10-14)20-7-2-6-18-20/h2-4,6-7,10,12-13,19H,5,8-9,11H2,1H3/t12-,13+/m0/s1
InChIKeyWDTGOMSNTKCRCD-QWHCGFSZSA-N
MW353.42 g/mol
LogP2.10
Rot. Bonds5

About 3-fluoro-N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-pyrazol-1-ylbenzenesulfonamide

3-fluoro-N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-pyrazol-1-ylbenzenesulfonamide (PubChem CID 97255230) has the molecular formula C16H20FN3O3S and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-fluoro-N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-pyrazol-1-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-pyrazol-1-ylbenzenesulfonamide
PubChem CID97255230
Molecular FormulaC16H20FN3O3S
Molecular Weight353.42 g/mol
Exact Mass353.12
IUPAC Name3-fluoro-N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-pyrazol-1-ylbenzenesulfonamide
SMILESC[C@H]1C[C@H](CNS(=O)(=O)c2ccc(-n3cccn3)c(F)c2)CCO1
InChIInChI=1S/C16H20FN3O3S/c1-12-9-13(5-8-23-12)11-19-24(21,22)14-3-4-16(15(17)10-14)20-7-2-6-18-20/h2-4,6-7,10,12-13,19H,5,8-9,11H2,1H3/t12-,13+/m0/s1
InChIKeyWDTGOMSNTKCRCD-QWHCGFSZSA-N
XLogP2.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-pyrazol-1-ylbenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-pyrazol-1-ylbenzenesulfonamide (CID 97255230) is 3-fluoro-N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-pyrazol-1-ylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-pyrazol-1-ylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-pyrazol-1-ylbenzenesulfonamide is C[C@H]1C[C@H](CNS(=O)(=O)c2ccc(-n3cccn3)c(F)c2)CCO1.
What is the InChIKey of 3-fluoro-N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-pyrazol-1-ylbenzenesulfonamide?
The InChIKey is WDTGOMSNTKCRCD-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20FN3O3S/c1-12-9-13(5-8-23-12)11-19-24(21,22)14-3-4-16(15(17)10-14)20-7-2-6-18-20/h2-4,6-7,10,12-13,19H,5,8-9,11H2,1H3/t12-,13+/m0/s1.
What are the key properties of 3-fluoro-N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-pyrazol-1-ylbenzenesulfonamide?
3-fluoro-N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-pyrazol-1-ylbenzenesulfonamide has a molecular weight of 353.42 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[(2S,4R)-2-methyloxan-4-yl]methyl]-4-pyrazol-1-ylbenzenesulfonamide is sourced from PubChem (CID 97255230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).