4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]benzamide

C20H23FN2O5S — CID 75536644

IUPAC4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]benzamide
SMILESCS(=O)(=O)c1ccc(CN[C@@H]2CO[C@H](CNC(=O)c3ccc(F)cc3)[C@H]2O)cc1
InChIInChI=1S/C20H23FN2O5S/c1-29(26,27)16-8-2-13(3-9-16)10-22-17-12-28-18(19(17)24)11-23-20(25)14-4-6-15(21)7-5-14/h2-9,17-19,22,24H,10-12H2,1H3,(H,23,25)/t17-,18-,19+/m1/s1
InChIKeyJGKMIRYBNRQXSO-QRVBRYPASA-N
MW422.48 g/mol
LogP0.88
Rot. Bonds7

About 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]benzamide

4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]benzamide (PubChem CID 75536644) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]benzamide
PubChem CID75536644
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Name4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]benzamide
SMILESCS(=O)(=O)c1ccc(CN[C@@H]2CO[C@H](CNC(=O)c3ccc(F)cc3)[C@H]2O)cc1
InChIInChI=1S/C20H23FN2O5S/c1-29(26,27)16-8-2-13(3-9-16)10-22-17-12-28-18(19(17)24)11-23-20(25)14-4-6-15(21)7-5-14/h2-9,17-19,22,24H,10-12H2,1H3,(H,23,25)/t17-,18-,19+/m1/s1
InChIKeyJGKMIRYBNRQXSO-QRVBRYPASA-N
XLogP0.88
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]benzamide (CID 75536644) is 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]benzamide is CS(=O)(=O)c1ccc(CN[C@@H]2CO[C@H](CNC(=O)c3ccc(F)cc3)[C@H]2O)cc1.
What is the InChIKey of 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]benzamide?
The InChIKey is JGKMIRYBNRQXSO-QRVBRYPASA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-29(26,27)16-8-2-13(3-9-16)10-22-17-12-28-18(19(17)24)11-23-20(25)14-4-6-15(21)7-5-14/h2-9,17-19,22,24H,10-12H2,1H3,(H,23,25)/t17-,18-,19+/m1/s1.
What are the key properties of 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]benzamide?
4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]benzamide has a molecular weight of 422.48 g/mol, XLogP of 0.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 75536644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).