N-[2-[(2R,5S,6S)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide

C21H26ClN3O5S — CID 54640040

IUPACN-[2-[(2R,5S,6S)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide
SMILESO=C(Cc1ccncc1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2Cl)[C@@H](CO)O1
InChIInChI=1S/C21H26ClN3O5S/c22-17-3-1-2-4-20(17)31(28,29)25-18-6-5-16(30-19(18)14-26)9-12-24-21(27)13-15-7-10-23-11-8-15/h1-4,7-8,10-11,16,18-19,25-26H,5-6,9,12-14H2,(H,24,27)/t16-,18+,19-/m1/s1
InChIKeyTUNGNDZZYYVKEI-NZSAHSFTSA-N
MW467.98 g/mol
LogP1.67
Rot. Bonds9

About N-[2-[(2R,5S,6S)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide

N-[2-[(2R,5S,6S)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide (PubChem CID 54640040) has the molecular formula C21H26ClN3O5S and a molecular weight of 467.98 g/mol. Its IUPAC name is N-[2-[(2R,5S,6S)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-[2-[(2R,5S,6S)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide
PubChem CID54640040
Molecular FormulaC21H26ClN3O5S
Molecular Weight467.98 g/mol
Exact Mass467.13
IUPAC NameN-[2-[(2R,5S,6S)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide
SMILESO=C(Cc1ccncc1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2Cl)[C@@H](CO)O1
InChIInChI=1S/C21H26ClN3O5S/c22-17-3-1-2-4-20(17)31(28,29)25-18-6-5-16(30-19(18)14-26)9-12-24-21(27)13-15-7-10-23-11-8-15/h1-4,7-8,10-11,16,18-19,25-26H,5-6,9,12-14H2,(H,24,27)/t16-,18+,19-/m1/s1
InChIKeyTUNGNDZZYYVKEI-NZSAHSFTSA-N
XLogP1.67
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,5S,6S)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide?
The IUPAC name of N-[2-[(2R,5S,6S)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide (CID 54640040) is N-[2-[(2R,5S,6S)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide.
What is the SMILES notation for N-[2-[(2R,5S,6S)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide?
The canonical SMILES for N-[2-[(2R,5S,6S)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide is O=C(Cc1ccncc1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2Cl)[C@@H](CO)O1.
What is the InChIKey of N-[2-[(2R,5S,6S)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide?
The InChIKey is TUNGNDZZYYVKEI-NZSAHSFTSA-N. The full InChI is InChI=1S/C21H26ClN3O5S/c22-17-3-1-2-4-20(17)31(28,29)25-18-6-5-16(30-19(18)14-26)9-12-24-21(27)13-15-7-10-23-11-8-15/h1-4,7-8,10-11,16,18-19,25-26H,5-6,9,12-14H2,(H,24,27)/t16-,18+,19-/m1/s1.
What are the key properties of N-[2-[(2R,5S,6S)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide?
N-[2-[(2R,5S,6S)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide has a molecular weight of 467.98 g/mol, XLogP of 1.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,5S,6S)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 54640040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).