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

C16H17FN4O3S — CID 128992199

IUPAC4-cyano-2-fluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide
SMILESCn1cc([C@H]2OCCC[C@@H]2NS(=O)(=O)c2ccc(C#N)cc2F)cn1
InChIInChI=1S/C16H17FN4O3S/c1-21-10-12(9-19-21)16-14(3-2-6-24-16)20-25(22,23)15-5-4-11(8-18)7-13(15)17/h4-5,7,9-10,14,16,20H,2-3,6H2,1H3/t14-,16+/m0/s1
InChIKeyWOXXAEMACRSVCW-GOEBONIOSA-N
MW364.40 g/mol
LogP1.63
Rot. Bonds4

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

4-cyano-2-fluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide (PubChem CID 128992199) has the molecular formula C16H17FN4O3S and a molecular weight of 364.40 g/mol. Its IUPAC name is 4-cyano-2-fluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-2-fluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide
PubChem CID128992199
Molecular FormulaC16H17FN4O3S
Molecular Weight364.40 g/mol
Exact Mass364.10
IUPAC Name4-cyano-2-fluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide
SMILESCn1cc([C@H]2OCCC[C@@H]2NS(=O)(=O)c2ccc(C#N)cc2F)cn1
InChIInChI=1S/C16H17FN4O3S/c1-21-10-12(9-19-21)16-14(3-2-6-24-16)20-25(22,23)15-5-4-11(8-18)7-13(15)17/h4-5,7,9-10,14,16,20H,2-3,6H2,1H3/t14-,16+/m0/s1
InChIKeyWOXXAEMACRSVCW-GOEBONIOSA-N
XLogP1.63
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-fluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide?
The IUPAC name of 4-cyano-2-fluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide (CID 128992199) is 4-cyano-2-fluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-2-fluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-cyano-2-fluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide is Cn1cc([C@H]2OCCC[C@@H]2NS(=O)(=O)c2ccc(C#N)cc2F)cn1.
What is the InChIKey of 4-cyano-2-fluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide?
The InChIKey is WOXXAEMACRSVCW-GOEBONIOSA-N. The full InChI is InChI=1S/C16H17FN4O3S/c1-21-10-12(9-19-21)16-14(3-2-6-24-16)20-25(22,23)15-5-4-11(8-18)7-13(15)17/h4-5,7,9-10,14,16,20H,2-3,6H2,1H3/t14-,16+/m0/s1.
What are the key properties of 4-cyano-2-fluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide?
4-cyano-2-fluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide has a molecular weight of 364.40 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-fluoro-N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]benzenesulfonamide is sourced from PubChem (CID 128992199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).