2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

C21H25FN2O6S — CID 25390179

IUPAC2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C21H25FN2O6S/c1-13-2-8-16(9-3-13)31(28,29)24-12-18-21(27)20(26)17(30-18)10-19(25)23-11-14-4-6-15(22)7-5-14/h2-9,17-18,20-21,24,26-27H,10-12H2,1H3,(H,23,25)/t17-,18+,20-,21+/m0/s1
InChIKeyQXZPHYBRBCTGLI-IZZBFERCSA-N
MW452.50 g/mol
LogP0.61
Rot. Bonds8

About 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 25390179) has the molecular formula C21H25FN2O6S and a molecular weight of 452.50 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID25390179
Molecular FormulaC21H25FN2O6S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC Name2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C21H25FN2O6S/c1-13-2-8-16(9-3-13)31(28,29)24-12-18-21(27)20(26)17(30-18)10-19(25)23-11-14-4-6-15(22)7-5-14/h2-9,17-18,20-21,24,26-27H,10-12H2,1H3,(H,23,25)/t17-,18+,20-,21+/m0/s1
InChIKeyQXZPHYBRBCTGLI-IZZBFERCSA-N
XLogP0.61
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3S,4R,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-3-yl]methyl]benzamide
CID 118652054
N-[[(3S,4R,5R)-5-(benzenesulfonamidomethyl)-3,4-dihydroxyoxolan-3-yl]methyl]benzamide
CID 118652238
N-[(4-fluorophenyl)methyl]-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide
CID 25390297
2-[(2S,3R,4S,5R)-5-(acetamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 26744660
2-[(2S,3R,4S,5R)-5-(benzenesulfonamidomethyl)-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide
CID 40777821
2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-propan-2-ylacetamide
CID 40777837
2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide
CID 40777875
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(2-methoxyacetyl)amino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40777956
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 40778175
N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 40778181
2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide
CID 40781607
N-benzyl-2-[(2S,3R,4S,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 40781611

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 25390179) is 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CC(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is QXZPHYBRBCTGLI-IZZBFERCSA-N. The full InChI is InChI=1S/C21H25FN2O6S/c1-13-2-8-16(9-3-13)31(28,29)24-12-18-21(27)20(26)17(30-18)10-19(25)23-11-14-4-6-15(22)7-5-14/h2-9,17-18,20-21,24,26-27H,10-12H2,1H3,(H,23,25)/t17-,18+,20-,21+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 452.50 g/mol, XLogP of 0.61, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 25390179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).