N-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide

C21H25FN2O5S — CID 54644441

IUPACN-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
SMILESO=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)c1ccccc1F
InChIInChI=1S/C21H25FN2O5S/c22-18-9-5-4-8-17(18)21(26)23-13-12-15-10-11-19(20(14-25)29-15)24-30(27,28)16-6-2-1-3-7-16/h1-9,15,19-20,24-25H,10-14H2,(H,23,26)/t15-,19+,20-/m0/s1
InChIKeyXRNCHJXGRGGEOY-BEVDRBHNSA-N
MW436.51 g/mol
LogP1.83
Rot. Bonds8

About N-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide

N-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide (PubChem CID 54644441) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is N-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
PubChem CID54644441
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC NameN-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
SMILESO=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)c1ccccc1F
InChIInChI=1S/C21H25FN2O5S/c22-18-9-5-4-8-17(18)21(26)23-13-12-15-10-11-19(20(14-25)29-15)24-30(27,28)16-6-2-1-3-7-16/h1-9,15,19-20,24-25H,10-14H2,(H,23,26)/t15-,19+,20-/m0/s1
InChIKeyXRNCHJXGRGGEOY-BEVDRBHNSA-N
XLogP1.83
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzamide
CID 54639113
2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzamide
CID 54639116
2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide
CID 54644413
N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54642319
N-[2-[(2R,5S,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54642077
1-(4-fluorophenyl)-3-[2-[(2S,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea
CID 54644929
1-[(2S,3R,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea
CID 54644528
N-[2-[(2R,5S,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide
CID 54645768
1-[(2R,3S,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(2-fluorophenyl)urea
CID 54644534
2-fluoro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzenesulfonamide
CID 54640474
2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide
CID 54640349
N-[2-[(2S,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 54641048

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide?
The IUPAC name of N-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide (CID 54644441) is N-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide is O=C(NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@H](CO)O1)c1ccccc1F.
What is the InChIKey of N-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide?
The InChIKey is XRNCHJXGRGGEOY-BEVDRBHNSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c22-18-9-5-4-8-17(18)21(26)23-13-12-15-10-11-19(20(14-25)29-15)24-30(27,28)16-6-2-1-3-7-16/h1-9,15,19-20,24-25H,10-14H2,(H,23,26)/t15-,19+,20-/m0/s1.
What are the key properties of N-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide?
N-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide has a molecular weight of 436.51 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 54644441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).