N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide

C17H27N3O5S — CID 28961647

IUPACN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
SMILESCN1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H27N3O5S/c1-19-7-9-20(10-8-19)16-14(25-15(12-21)17(16)22)11-18-26(23,24)13-5-3-2-4-6-13/h2-6,14-18,21-22H,7-12H2,1H3/t14-,15+,16+,17-/m1/s1
InChIKeyPDVDYSPOHZOMMH-LTIDMASMSA-N
MW385.49 g/mol
LogP-1.30
Rot. Bonds6

About N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide

N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 28961647) has the molecular formula C17H27N3O5S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID28961647
Molecular FormulaC17H27N3O5S
Molecular Weight385.49 g/mol
Exact Mass385.17
IUPAC NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
SMILESCN1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H27N3O5S/c1-19-7-9-20(10-8-19)16-14(25-15(12-21)17(16)22)11-18-26(23,24)13-5-3-2-4-6-13/h2-6,14-18,21-22H,7-12H2,1H3/t14-,15+,16+,17-/m1/s1
InChIKeyPDVDYSPOHZOMMH-LTIDMASMSA-N
XLogP-1.30
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzenesulfonamide
CID 28961334
4-chloro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]benzenesulfonamide
CID 28961374
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 28961551
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]benzenesulfonamide
CID 28962177
4-chloro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
CID 38026816
N-[[(2R,3S,4R)-4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]benzenesulfonamide
CID 75367097
N-[[(2R,3S,4R)-3-hydroxy-4-(piperidin-4-ylamino)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 75367099
N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylpiperidin-4-yl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 75367115
N-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]benzenesulfonamide
CID 75536674
N-[[(2R,3S,4R)-4-[(1-acetylpiperidin-4-yl)amino]-3-hydroxyoxolan-2-yl]methyl]benzenesulfonamide
CID 75536677
N-[[(2R,3S,4R)-3-hydroxy-4-(oxan-4-ylamino)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 75536700
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-morpholin-4-yloxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 28961288

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide (CID 28961647) is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide is CN1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is PDVDYSPOHZOMMH-LTIDMASMSA-N. The full InChI is InChI=1S/C17H27N3O5S/c1-19-7-9-20(10-8-19)16-14(25-15(12-21)17(16)22)11-18-26(23,24)13-5-3-2-4-6-13/h2-6,14-18,21-22H,7-12H2,1H3/t14-,15+,16+,17-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide?
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 385.49 g/mol, XLogP of -1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 28961647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).