N-[(3R,4S)-3-[(2,3-difluoro-4-pyrazol-1-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide

C16H19F2N3O4S — CID 70819490

IUPACN-[(3R,4S)-3-[(2,3-difluoro-4-pyrazol-1-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCOC[C@@H]1COc1ccc(-n2cccn2)c(F)c1F
InChIInChI=1S/C16H19F2N3O4S/c1-26(22,23)20-12-5-8-24-9-11(12)10-25-14-4-3-13(15(17)16(14)18)21-7-2-6-19-21/h2-4,6-7,11-12,20H,5,8-10H2,1H3/t11-,12+/m1/s1
InChIKeyGSKOHRDGYOQCJX-NEPJUHHUSA-N
MW387.41 g/mol
LogP1.48
Rot. Bonds6

About N-[(3R,4S)-3-[(2,3-difluoro-4-pyrazol-1-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide

N-[(3R,4S)-3-[(2,3-difluoro-4-pyrazol-1-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide (PubChem CID 70819490) has the molecular formula C16H19F2N3O4S and a molecular weight of 387.41 g/mol. Its IUPAC name is N-[(3R,4S)-3-[(2,3-difluoro-4-pyrazol-1-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-3-[(2,3-difluoro-4-pyrazol-1-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide
PubChem CID70819490
Molecular FormulaC16H19F2N3O4S
Molecular Weight387.41 g/mol
Exact Mass387.11
IUPAC NameN-[(3R,4S)-3-[(2,3-difluoro-4-pyrazol-1-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCOC[C@@H]1COc1ccc(-n2cccn2)c(F)c1F
InChIInChI=1S/C16H19F2N3O4S/c1-26(22,23)20-12-5-8-24-9-11(12)10-25-14-4-3-13(15(17)16(14)18)21-7-2-6-19-21/h2-4,6-7,11-12,20H,5,8-10H2,1H3/t11-,12+/m1/s1
InChIKeyGSKOHRDGYOQCJX-NEPJUHHUSA-N
XLogP1.48
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-3-[(2,3-difluoro-4-pyrazol-1-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide?
The IUPAC name of N-[(3R,4S)-3-[(2,3-difluoro-4-pyrazol-1-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide (CID 70819490) is N-[(3R,4S)-3-[(2,3-difluoro-4-pyrazol-1-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-3-[(2,3-difluoro-4-pyrazol-1-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide?
The canonical SMILES for N-[(3R,4S)-3-[(2,3-difluoro-4-pyrazol-1-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCOC[C@@H]1COc1ccc(-n2cccn2)c(F)c1F.
What is the InChIKey of N-[(3R,4S)-3-[(2,3-difluoro-4-pyrazol-1-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide?
The InChIKey is GSKOHRDGYOQCJX-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H19F2N3O4S/c1-26(22,23)20-12-5-8-24-9-11(12)10-25-14-4-3-13(15(17)16(14)18)21-7-2-6-19-21/h2-4,6-7,11-12,20H,5,8-10H2,1H3/t11-,12+/m1/s1.
What are the key properties of N-[(3R,4S)-3-[(2,3-difluoro-4-pyrazol-1-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide?
N-[(3R,4S)-3-[(2,3-difluoro-4-pyrazol-1-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide has a molecular weight of 387.41 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-3-[(2,3-difluoro-4-pyrazol-1-ylphenoxy)methyl]oxan-4-yl]methanesulfonamide is sourced from PubChem (CID 70819490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).