N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methylbenzenesulfonamide

C17H26N2O5S — CID 28961551

IUPACN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCCC2)cc1
InChIInChI=1S/C17H26N2O5S/c1-12-4-6-13(7-5-12)25(22,23)18-10-14-16(19-8-2-3-9-19)17(21)15(11-20)24-14/h4-7,14-18,20-21H,2-3,8-11H2,1H3/t14-,15+,16+,17-/m1/s1
InChIKeyKRNUNZURLKVCGU-LTIDMASMSA-N
MW370.47 g/mol
LogP-0.14
Rot. Bonds6

About N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methylbenzenesulfonamide

N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 28961551) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID28961551
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCCC2)cc1
InChIInChI=1S/C17H26N2O5S/c1-12-4-6-13(7-5-12)25(22,23)18-10-14-16(19-8-2-3-9-19)17(21)15(11-20)24-14/h4-7,14-18,20-21H,2-3,8-11H2,1H3/t14-,15+,16+,17-/m1/s1
InChIKeyKRNUNZURLKVCGU-LTIDMASMSA-N
XLogP-0.14
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methylbenzenesulfonamide (CID 28961551) is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCCC2)cc1.
What is the InChIKey of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is KRNUNZURLKVCGU-LTIDMASMSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-12-4-6-13(7-5-12)25(22,23)18-10-14-16(19-8-2-3-9-19)17(21)15(11-20)24-14/h4-7,14-18,20-21H,2-3,8-11H2,1H3/t14-,15+,16+,17-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 370.47 g/mol, XLogP of -0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 28961551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).