N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide

C20H26N4O5S — CID 54639153

IUPACN-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide
SMILESO=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)Cc2ccccc2)O[C@@H]1CO)c1cnccn1
InChIInChI=1S/C20H26N4O5S/c25-13-19-17(24-20(26)18-12-21-10-11-22-18)7-6-16(29-19)8-9-23-30(27,28)14-15-4-2-1-3-5-15/h1-5,10-12,16-17,19,23,25H,6-9,13-14H2,(H,24,26)/t16-,17-,19+/m0/s1
InChIKeyJKKDNXFJBMMQFP-JENIJYKNSA-N
MW434.52 g/mol
LogP0.62
Rot. Bonds9

About N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide

N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide (PubChem CID 54639153) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide
PubChem CID54639153
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC NameN-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide
SMILESO=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)Cc2ccccc2)O[C@@H]1CO)c1cnccn1
InChIInChI=1S/C20H26N4O5S/c25-13-19-17(24-20(26)18-12-21-10-11-22-18)7-6-16(29-19)8-9-23-30(27,28)14-15-4-2-1-3-5-15/h1-5,10-12,16-17,19,23,25H,6-9,13-14H2,(H,24,26)/t16-,17-,19+/m0/s1
InChIKeyJKKDNXFJBMMQFP-JENIJYKNSA-N
XLogP0.62
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide (CID 54639153) is N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide is O=C(N[C@H]1CC[C@@H](CCNS(=O)(=O)Cc2ccccc2)O[C@@H]1CO)c1cnccn1.
What is the InChIKey of N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide?
The InChIKey is JKKDNXFJBMMQFP-JENIJYKNSA-N. The full InChI is InChI=1S/C20H26N4O5S/c25-13-19-17(24-20(26)18-12-21-10-11-22-18)7-6-16(29-19)8-9-23-30(27,28)14-15-4-2-1-3-5-15/h1-5,10-12,16-17,19,23,25H,6-9,13-14H2,(H,24,26)/t16-,17-,19+/m0/s1.
What are the key properties of N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide?
N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 0.62, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 54639153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).