N-[(2S,3S,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-2-ylacetamide

C21H26FN3O5S — CID 54641330

IUPACN-[(2S,3S,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-2-ylacetamide
SMILESO=C(Cc1ccccn1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@@H]1CO
InChIInChI=1S/C21H26FN3O5S/c22-15-4-3-6-18(12-15)31(28,29)24-11-9-17-7-8-19(20(14-26)30-17)25-21(27)13-16-5-1-2-10-23-16/h1-6,10,12,17,19-20,24,26H,7-9,11,13-14H2,(H,25,27)/t17-,19-,20+/m0/s1
InChIKeyOMLBRAKSFMXGRQ-YSIASYRMSA-N
MW451.52 g/mol
LogP1.16
Rot. Bonds9

About N-[(2S,3S,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-2-ylacetamide

N-[(2S,3S,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-2-ylacetamide (PubChem CID 54641330) has the molecular formula C21H26FN3O5S and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[(2S,3S,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-2-ylacetamide.

Molecular Properties

Compound NameN-[(2S,3S,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-2-ylacetamide
PubChem CID54641330
Molecular FormulaC21H26FN3O5S
Molecular Weight451.52 g/mol
Exact Mass451.16
IUPAC NameN-[(2S,3S,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-2-ylacetamide
SMILESO=C(Cc1ccccn1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@@H]1CO
InChIInChI=1S/C21H26FN3O5S/c22-15-4-3-6-18(12-15)31(28,29)24-11-9-17-7-8-19(20(14-26)30-17)25-21(27)13-16-5-1-2-10-23-16/h1-6,10,12,17,19-20,24,26H,7-9,11,13-14H2,(H,25,27)/t17-,19-,20+/m0/s1
InChIKeyOMLBRAKSFMXGRQ-YSIASYRMSA-N
XLogP1.16
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-2-ylacetamide?
The IUPAC name of N-[(2S,3S,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-2-ylacetamide (CID 54641330) is N-[(2S,3S,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-2-ylacetamide.
What is the SMILES notation for N-[(2S,3S,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-2-ylacetamide?
The canonical SMILES for N-[(2S,3S,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-2-ylacetamide is O=C(Cc1ccccn1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cccc(F)c2)O[C@@H]1CO.
What is the InChIKey of N-[(2S,3S,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-2-ylacetamide?
The InChIKey is OMLBRAKSFMXGRQ-YSIASYRMSA-N. The full InChI is InChI=1S/C21H26FN3O5S/c22-15-4-3-6-18(12-15)31(28,29)24-11-9-17-7-8-19(20(14-26)30-17)25-21(27)13-16-5-1-2-10-23-16/h1-6,10,12,17,19-20,24,26H,7-9,11,13-14H2,(H,25,27)/t17-,19-,20+/m0/s1.
What are the key properties of N-[(2S,3S,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-2-ylacetamide?
N-[(2S,3S,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-2-ylacetamide has a molecular weight of 451.52 g/mol, XLogP of 1.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 54641330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).