3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]benzamide

C22H27FN2O5S — CID 54640662

IUPAC3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]benzamide
SMILESCc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)c3cccc(F)c3)[C@@H](CO)O2)cc1
InChIInChI=1S/C22H27FN2O5S/c1-15-5-8-19(9-6-15)31(28,29)24-12-11-18-7-10-20(21(14-26)30-18)25-22(27)16-3-2-4-17(23)13-16/h2-6,8-9,13,18,20-21,24,26H,7,10-12,14H2,1H3,(H,25,27)/t18-,20-,21-/m1/s1
InChIKeyNLJLXKOEVYKMMF-HMXCVIKNSA-N
MW450.53 g/mol
LogP2.14
Rot. Bonds8

About 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]benzamide

3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]benzamide (PubChem CID 54640662) has the molecular formula C22H27FN2O5S and a molecular weight of 450.53 g/mol. Its IUPAC name is 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]benzamide
PubChem CID54640662
Molecular FormulaC22H27FN2O5S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]benzamide
SMILESCc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)c3cccc(F)c3)[C@@H](CO)O2)cc1
InChIInChI=1S/C22H27FN2O5S/c1-15-5-8-19(9-6-15)31(28,29)24-12-11-18-7-10-20(21(14-26)30-18)25-22(27)16-3-2-4-17(23)13-16/h2-6,8-9,13,18,20-21,24,26H,7,10-12,14H2,1H3,(H,25,27)/t18-,20-,21-/m1/s1
InChIKeyNLJLXKOEVYKMMF-HMXCVIKNSA-N
XLogP2.14
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]benzamide?
The IUPAC name of 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]benzamide (CID 54640662) is 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]benzamide is Cc1ccc(S(=O)(=O)NCC[C@H]2CC[C@@H](NC(=O)c3cccc(F)c3)[C@@H](CO)O2)cc1.
What is the InChIKey of 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]benzamide?
The InChIKey is NLJLXKOEVYKMMF-HMXCVIKNSA-N. The full InChI is InChI=1S/C22H27FN2O5S/c1-15-5-8-19(9-6-15)31(28,29)24-12-11-18-7-10-20(21(14-26)30-18)25-22(27)16-3-2-4-17(23)13-16/h2-6,8-9,13,18,20-21,24,26H,7,10-12,14H2,1H3,(H,25,27)/t18-,20-,21-/m1/s1.
What are the key properties of 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]benzamide?
3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]benzamide has a molecular weight of 450.53 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-[(4-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]benzamide is sourced from PubChem (CID 54640662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).