N-[(3R,4R,5S)-5-(diethylaminomethyl)-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide

C15H23FN2O4S — CID 125416940

IUPACN-[(3R,4R,5S)-5-(diethylaminomethyl)-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide
SMILESCCN(CC)C[C@@H]1OC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H]1O
InChIInChI=1S/C15H23FN2O4S/c1-3-18(4-2)9-14-15(19)13(10-22-14)17-23(20,21)12-7-5-6-11(16)8-12/h5-8,13-15,17,19H,3-4,9-10H2,1-2H3/t13-,14+,15-/m1/s1
InChIKeyJBCQZPPDCQFIMK-QLFBSQMISA-N
MW346.42 g/mol
LogP0.57
Rot. Bonds7

About N-[(3R,4R,5S)-5-(diethylaminomethyl)-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide

N-[(3R,4R,5S)-5-(diethylaminomethyl)-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide (PubChem CID 125416940) has the molecular formula C15H23FN2O4S and a molecular weight of 346.42 g/mol. Its IUPAC name is N-[(3R,4R,5S)-5-(diethylaminomethyl)-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,4R,5S)-5-(diethylaminomethyl)-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide
PubChem CID125416940
Molecular FormulaC15H23FN2O4S
Molecular Weight346.42 g/mol
Exact Mass346.14
IUPAC NameN-[(3R,4R,5S)-5-(diethylaminomethyl)-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide
SMILESCCN(CC)C[C@@H]1OC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H]1O
InChIInChI=1S/C15H23FN2O4S/c1-3-18(4-2)9-14-15(19)13(10-22-14)17-23(20,21)12-7-5-6-11(16)8-12/h5-8,13-15,17,19H,3-4,9-10H2,1-2H3/t13-,14+,15-/m1/s1
InChIKeyJBCQZPPDCQFIMK-QLFBSQMISA-N
XLogP0.57
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,4R,5S)-5-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide
CID 125417921
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-fluorobenzenesulfonamide
CID 135088272
N-[2-(bromomethyl)cyclopentyl]-3-fluorobenzenesulfonamide
CID 106367483
3-cyano-N-[4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]oxolan-3-yl]benzenesulfonamide
CID 162799564
N-[(2S,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzenesulfonamide
CID 54642098
N-(4-bromocyclohexyl)-3-fluorobenzenesulfonamide
CID 113271378
N-cyclooctyl-3-fluorobenzenesulfonamide
CID 26948335
N-[(3S,4R,5S)-5-[[butyl(methyl)amino]methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide
CID 125416906
3-fluoro-N-propylbenzenesulfonamide
CID 43212857
N-[4-hydroxy-5-(morpholin-4-ylmethyl)oxolan-3-yl]benzenesulfonamide
CID 162800033
N-[2-[(2R,5S,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide
CID 54645768
3-fluoro-N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]benzenesulfonamide
CID 110127873

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5S)-5-(diethylaminomethyl)-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[(3R,4R,5S)-5-(diethylaminomethyl)-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide (CID 125416940) is N-[(3R,4R,5S)-5-(diethylaminomethyl)-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(3R,4R,5S)-5-(diethylaminomethyl)-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[(3R,4R,5S)-5-(diethylaminomethyl)-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide is CCN(CC)C[C@@H]1OC[C@@H](NS(=O)(=O)c2cccc(F)c2)[C@H]1O.
What is the InChIKey of N-[(3R,4R,5S)-5-(diethylaminomethyl)-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide?
The InChIKey is JBCQZPPDCQFIMK-QLFBSQMISA-N. The full InChI is InChI=1S/C15H23FN2O4S/c1-3-18(4-2)9-14-15(19)13(10-22-14)17-23(20,21)12-7-5-6-11(16)8-12/h5-8,13-15,17,19H,3-4,9-10H2,1-2H3/t13-,14+,15-/m1/s1.
What are the key properties of N-[(3R,4R,5S)-5-(diethylaminomethyl)-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide?
N-[(3R,4R,5S)-5-(diethylaminomethyl)-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide has a molecular weight of 346.42 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S)-5-(diethylaminomethyl)-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 125416940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).