N-[(3S,4R,5S)-5-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide

C17H24FN3O5S — CID 125417921

IUPACN-[(3S,4R,5S)-5-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide
SMILESCC(=O)N1CCN(C[C@@H]2OC[C@H](NS(=O)(=O)c3cccc(F)c3)[C@H]2O)CC1
InChIInChI=1S/C17H24FN3O5S/c1-12(22)21-7-5-20(6-8-21)10-16-17(23)15(11-26-16)19-27(24,25)14-4-2-3-13(18)9-14/h2-4,9,15-17,19,23H,5-8,10-11H2,1H3/t15-,16-,17+/m0/s1
InChIKeyVSJYOGFYMRQNDA-YESZJQIVSA-N
MW401.46 g/mol
LogP-0.60
Rot. Bonds5

About N-[(3S,4R,5S)-5-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide

N-[(3S,4R,5S)-5-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide (PubChem CID 125417921) has the molecular formula C17H24FN3O5S and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[(3S,4R,5S)-5-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R,5S)-5-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide
PubChem CID125417921
Molecular FormulaC17H24FN3O5S
Molecular Weight401.46 g/mol
Exact Mass401.14
IUPAC NameN-[(3S,4R,5S)-5-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide
SMILESCC(=O)N1CCN(C[C@@H]2OC[C@H](NS(=O)(=O)c3cccc(F)c3)[C@H]2O)CC1
InChIInChI=1S/C17H24FN3O5S/c1-12(22)21-7-5-20(6-8-21)10-16-17(23)15(11-26-16)19-27(24,25)14-4-2-3-13(18)9-14/h2-4,9,15-17,19,23H,5-8,10-11H2,1H3/t15-,16-,17+/m0/s1
InChIKeyVSJYOGFYMRQNDA-YESZJQIVSA-N
XLogP-0.60
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S,4R,5S)-5-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide with MolForge

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Related Compounds

N-[(3S,4R,5S)-5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2,4-difluorobenzenesulfonamide
CID 125416986
N-[(3R,4R,5S)-5-(diethylaminomethyl)-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide
CID 125416940
N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide
CID 163072842
3-cyano-N-[4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]oxolan-3-yl]benzenesulfonamide
CID 162799564
N-[4-hydroxy-5-(morpholin-4-ylmethyl)oxolan-3-yl]benzenesulfonamide
CID 162800033
3-fluoro-N-[4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]oxolan-3-yl]benzamide
CID 163076976
3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide
CID 53382653
3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide
CID 54643061
N-[(3S,4R,5S)-5-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2-methoxyacetamide
CID 125417765
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-fluorobenzenesulfonamide
CID 135088272
2-[4-[(3-fluorophenyl)sulfonylamino]piperidin-1-yl]-N-methylacetamide
CID 34267887
N-cyclopentyl-3-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 30855365

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5S)-5-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[(3S,4R,5S)-5-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide (CID 125417921) is N-[(3S,4R,5S)-5-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(3S,4R,5S)-5-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[(3S,4R,5S)-5-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide is CC(=O)N1CCN(C[C@@H]2OC[C@H](NS(=O)(=O)c3cccc(F)c3)[C@H]2O)CC1.
What is the InChIKey of N-[(3S,4R,5S)-5-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide?
The InChIKey is VSJYOGFYMRQNDA-YESZJQIVSA-N. The full InChI is InChI=1S/C17H24FN3O5S/c1-12(22)21-7-5-20(6-8-21)10-16-17(23)15(11-26-16)19-27(24,25)14-4-2-3-13(18)9-14/h2-4,9,15-17,19,23H,5-8,10-11H2,1H3/t15-,16-,17+/m0/s1.
What are the key properties of N-[(3S,4R,5S)-5-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide?
N-[(3S,4R,5S)-5-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide has a molecular weight of 401.46 g/mol, XLogP of -0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5S)-5-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 125417921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).