4-cyano-2,6-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide

C16H16F2N4O3S — CID 128973004

IUPAC4-cyano-2,6-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide
SMILESCn1cc([C@H]2OCCC[C@@H]2NS(=O)(=O)c2c(F)cc(C#N)cc2F)cn1
InChIInChI=1S/C16H16F2N4O3S/c1-22-9-11(8-20-22)15-14(3-2-4-25-15)21-26(23,24)16-12(17)5-10(7-19)6-13(16)18/h5-6,8-9,14-15,21H,2-4H2,1H3/t14-,15+/m0/s1
InChIKeyGSBYXPILJIJQGQ-LSDHHAIUSA-N
MW382.39 g/mol
LogP1.77
Rot. Bonds4

About 4-cyano-2,6-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide

4-cyano-2,6-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide (PubChem CID 128973004) has the molecular formula C16H16F2N4O3S and a molecular weight of 382.39 g/mol. Its IUPAC name is 4-cyano-2,6-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-2,6-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide
PubChem CID128973004
Molecular FormulaC16H16F2N4O3S
Molecular Weight382.39 g/mol
Exact Mass382.09
IUPAC Name4-cyano-2,6-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide
SMILESCn1cc([C@H]2OCCC[C@@H]2NS(=O)(=O)c2c(F)cc(C#N)cc2F)cn1
InChIInChI=1S/C16H16F2N4O3S/c1-22-9-11(8-20-22)15-14(3-2-4-25-15)21-26(23,24)16-12(17)5-10(7-19)6-13(16)18/h5-6,8-9,14-15,21H,2-4H2,1H3/t14-,15+/m0/s1
InChIKeyGSBYXPILJIJQGQ-LSDHHAIUSA-N
XLogP1.77
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2,6-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide?
The IUPAC name of 4-cyano-2,6-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide (CID 128973004) is 4-cyano-2,6-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-2,6-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-cyano-2,6-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide is Cn1cc([C@H]2OCCC[C@@H]2NS(=O)(=O)c2c(F)cc(C#N)cc2F)cn1.
What is the InChIKey of 4-cyano-2,6-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide?
The InChIKey is GSBYXPILJIJQGQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H16F2N4O3S/c1-22-9-11(8-20-22)15-14(3-2-4-25-15)21-26(23,24)16-12(17)5-10(7-19)6-13(16)18/h5-6,8-9,14-15,21H,2-4H2,1H3/t14-,15+/m0/s1.
What are the key properties of 4-cyano-2,6-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide?
4-cyano-2,6-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide has a molecular weight of 382.39 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2,6-difluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide is sourced from PubChem (CID 128973004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).