2-fluoro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzenesulfonamide

C21H27FN2O6S2 — CID 54640474

IUPAC2-fluoro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNS(=O)(=O)c3ccccc3F)O[C@H]2CO)c1
InChIInChI=1S/C21H27FN2O6S2/c1-15-5-4-6-17(13-15)31(26,27)24-19-10-9-16(30-20(19)14-25)11-12-23-32(28,29)21-8-3-2-7-18(21)22/h2-8,13,16,19-20,23-25H,9-12,14H2,1H3/t16-,19+,20-/m0/s1
InChIKeyJUMQDWHPHZAWJD-DBVUQKKJSA-N
MW486.59 g/mol
LogP1.69
Rot. Bonds9

About 2-fluoro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzenesulfonamide

2-fluoro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzenesulfonamide (PubChem CID 54640474) has the molecular formula C21H27FN2O6S2 and a molecular weight of 486.59 g/mol. Its IUPAC name is 2-fluoro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzenesulfonamide
PubChem CID54640474
Molecular FormulaC21H27FN2O6S2
Molecular Weight486.59 g/mol
Exact Mass486.13
IUPAC Name2-fluoro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNS(=O)(=O)c3ccccc3F)O[C@H]2CO)c1
InChIInChI=1S/C21H27FN2O6S2/c1-15-5-4-6-17(13-15)31(26,27)24-19-10-9-16(30-20(19)14-25)11-12-23-32(28,29)21-8-3-2-7-18(21)22/h2-8,13,16,19-20,23-25H,9-12,14H2,1H3/t16-,19+,20-/m0/s1
InChIKeyJUMQDWHPHZAWJD-DBVUQKKJSA-N
XLogP1.69
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-methylbenzenesulfonamide
CID 54638889
N-[(2S,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzenesulfonamide
CID 54642098
1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]urea
CID 54640272
N-[2-[(2R,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-fluorobenzenesulfonamide
CID 54641725
N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]pyrazine-2-carboxamide
CID 54638596
2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzamide
CID 54639113
1-[(2S,3S,6R)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54644225
1-[(2R,3R,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54644226
1-[(2S,3R,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54644219
2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzamide
CID 54639116
N-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54644441
1-(4-fluorophenyl)-3-[(2S,3S,6S)-6-[2-[(2-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]urea
CID 54644613

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzenesulfonamide (CID 54640474) is 2-fluoro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzenesulfonamide is Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNS(=O)(=O)c3ccccc3F)O[C@H]2CO)c1.
What is the InChIKey of 2-fluoro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzenesulfonamide?
The InChIKey is JUMQDWHPHZAWJD-DBVUQKKJSA-N. The full InChI is InChI=1S/C21H27FN2O6S2/c1-15-5-4-6-17(13-15)31(26,27)24-19-10-9-16(30-20(19)14-25)11-12-23-32(28,29)21-8-3-2-7-18(21)22/h2-8,13,16,19-20,23-25H,9-12,14H2,1H3/t16-,19+,20-/m0/s1.
What are the key properties of 2-fluoro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzenesulfonamide?
2-fluoro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzenesulfonamide has a molecular weight of 486.59 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 54640474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).