4-chloro-N-[[(3S,4R)-3,4-dihydroxy-1-(pyrazin-2-yloxymethyl)cyclopentyl]methyl]benzenesulfonamide

C17H20ClN3O5S — CID 75368003

IUPAC4-chloro-N-[[(3S,4R)-3,4-dihydroxy-1-(pyrazin-2-yloxymethyl)cyclopentyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1(COc2cnccn2)C[C@@H](O)[C@@H](O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O5S/c18-12-1-3-13(4-2-12)27(24,25)21-10-17(7-14(22)15(23)8-17)11-26-16-9-19-5-6-20-16/h1-6,9,14-15,21-23H,7-8,10-11H2/t14-,15+,17?
InChIKeyLXWNEVFXNGIJEN-FKEKPDDDSA-N
MW413.88 g/mol
LogP0.99
Rot. Bonds7

About 4-chloro-N-[[(3S,4R)-3,4-dihydroxy-1-(pyrazin-2-yloxymethyl)cyclopentyl]methyl]benzenesulfonamide

4-chloro-N-[[(3S,4R)-3,4-dihydroxy-1-(pyrazin-2-yloxymethyl)cyclopentyl]methyl]benzenesulfonamide (PubChem CID 75368003) has the molecular formula C17H20ClN3O5S and a molecular weight of 413.88 g/mol. Its IUPAC name is 4-chloro-N-[[(3S,4R)-3,4-dihydroxy-1-(pyrazin-2-yloxymethyl)cyclopentyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[(3S,4R)-3,4-dihydroxy-1-(pyrazin-2-yloxymethyl)cyclopentyl]methyl]benzenesulfonamide
PubChem CID75368003
Molecular FormulaC17H20ClN3O5S
Molecular Weight413.88 g/mol
Exact Mass413.08
IUPAC Name4-chloro-N-[[(3S,4R)-3,4-dihydroxy-1-(pyrazin-2-yloxymethyl)cyclopentyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1(COc2cnccn2)C[C@@H](O)[C@@H](O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O5S/c18-12-1-3-13(4-2-12)27(24,25)21-10-17(7-14(22)15(23)8-17)11-26-16-9-19-5-6-20-16/h1-6,9,14-15,21-23H,7-8,10-11H2/t14-,15+,17?
InChIKeyLXWNEVFXNGIJEN-FKEKPDDDSA-N
XLogP0.99
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(3S,4R)-3,4-dihydroxy-1-(pyrazin-2-yloxymethyl)cyclopentyl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[(3S,4R)-3,4-dihydroxy-1-(pyrazin-2-yloxymethyl)cyclopentyl]methyl]benzenesulfonamide (CID 75368003) is 4-chloro-N-[[(3S,4R)-3,4-dihydroxy-1-(pyrazin-2-yloxymethyl)cyclopentyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[(3S,4R)-3,4-dihydroxy-1-(pyrazin-2-yloxymethyl)cyclopentyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[(3S,4R)-3,4-dihydroxy-1-(pyrazin-2-yloxymethyl)cyclopentyl]methyl]benzenesulfonamide is O=S(=O)(NCC1(COc2cnccn2)C[C@@H](O)[C@@H](O)C1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[(3S,4R)-3,4-dihydroxy-1-(pyrazin-2-yloxymethyl)cyclopentyl]methyl]benzenesulfonamide?
The InChIKey is LXWNEVFXNGIJEN-FKEKPDDDSA-N. The full InChI is InChI=1S/C17H20ClN3O5S/c18-12-1-3-13(4-2-12)27(24,25)21-10-17(7-14(22)15(23)8-17)11-26-16-9-19-5-6-20-16/h1-6,9,14-15,21-23H,7-8,10-11H2/t14-,15+,17?.
What are the key properties of 4-chloro-N-[[(3S,4R)-3,4-dihydroxy-1-(pyrazin-2-yloxymethyl)cyclopentyl]methyl]benzenesulfonamide?
4-chloro-N-[[(3S,4R)-3,4-dihydroxy-1-(pyrazin-2-yloxymethyl)cyclopentyl]methyl]benzenesulfonamide has a molecular weight of 413.88 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(3S,4R)-3,4-dihydroxy-1-(pyrazin-2-yloxymethyl)cyclopentyl]methyl]benzenesulfonamide is sourced from PubChem (CID 75368003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).