N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]methanesulfonamide

C17H33N4O6S+ — CID 163132593

IUPACN-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1OC(CC(=O)N2CCN(C3CCCC[NH2+]3)CC2)C(O)C1O
InChIInChI=1S/C17H32N4O6S/c1-28(25,26)19-11-13-17(24)16(23)12(27-13)10-15(22)21-8-6-20(7-9-21)14-4-2-3-5-18-14/h12-14,16-19,23-24H,2-11H2,1H3/p+1
InChIKeyVLCWDGSBBCECBV-UHFFFAOYSA-O
MW421.54 g/mol
LogP-3.37
Rot. Bonds6

About N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]methanesulfonamide

N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]methanesulfonamide (PubChem CID 163132593) has the molecular formula C17H33N4O6S+ and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]methanesulfonamide
PubChem CID163132593
Molecular FormulaC17H33N4O6S+
Molecular Weight421.54 g/mol
Exact Mass421.21
IUPAC NameN-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1OC(CC(=O)N2CCN(C3CCCC[NH2+]3)CC2)C(O)C1O
InChIInChI=1S/C17H32N4O6S/c1-28(25,26)19-11-13-17(24)16(23)12(27-13)10-15(22)21-8-6-20(7-9-21)14-4-2-3-5-18-14/h12-14,16-19,23-24H,2-11H2,1H3/p+1
InChIKeyVLCWDGSBBCECBV-UHFFFAOYSA-O
XLogP-3.37
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 5-3.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3,4-dihydroxy-5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]methanesulfonamide
CID 74735101
N-cyclopropyl-2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(methanesulfonamidomethyl)oxolan-2-yl]acetamide
CID 25390436
N-[[(2S,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]acetamide
CID 163173521
N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 163152481
4-chloro-N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]benzenesulfonamide
CID 162809921
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]oxolane-2-carboxamide
CID 163173261
N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzenesulfonamide
CID 40778180
N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorocyclohexane-1-carboxamide
CID 163149321
2-[(3S,4S)-3-[[5-(4-methoxycyclohexyl)-1,2-oxazolidin-3-yl]methyl]piperidin-1-ium-4-yl]-1-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethanone
CID 163141590
[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl-(oxan-4-yl)azanium
CID 163181563
N-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]furan-2-carboxamide
CID 162923536
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea
CID 25390237

Frequently Asked Questions

What is the IUPAC name of N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]methanesulfonamide (CID 163132593) is N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1OC(CC(=O)N2CCN(C3CCCC[NH2+]3)CC2)C(O)C1O.
What is the InChIKey of N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]methanesulfonamide?
The InChIKey is VLCWDGSBBCECBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H32N4O6S/c1-28(25,26)19-11-13-17(24)16(23)12(27-13)10-15(22)21-8-6-20(7-9-21)14-4-2-3-5-18-14/h12-14,16-19,23-24H,2-11H2,1H3/p+1.
What are the key properties of N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]methanesulfonamide?
N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]methanesulfonamide has a molecular weight of 421.54 g/mol, XLogP of -3.37, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,4-dihydroxy-5-[2-oxo-2-(4-piperidin-1-ium-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 163132593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).