4-(4-fluorophenyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzenesulfonamide

C21H26FN3O3S — CID 171912178

IUPAC4-(4-fluorophenyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzenesulfonamide
SMILESCN1CCN([C@H]2COC[C@@H]2NS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C21H26FN3O3S/c1-24-10-12-25(13-11-24)21-15-28-14-20(21)23-29(26,27)19-8-4-17(5-9-19)16-2-6-18(22)7-3-16/h2-9,20-21,23H,10-15H2,1H3/t20-,21-/m0/s1
InChIKeyZFMXZVJJVHEOKT-SFTDATJTSA-N
MW419.52 g/mol
LogP1.79
Rot. Bonds5

About 4-(4-fluorophenyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzenesulfonamide

4-(4-fluorophenyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzenesulfonamide (PubChem CID 171912178) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzenesulfonamide
PubChem CID171912178
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name4-(4-fluorophenyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzenesulfonamide
SMILESCN1CCN([C@H]2COC[C@@H]2NS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C21H26FN3O3S/c1-24-10-12-25(13-11-24)21-15-28-14-20(21)23-29(26,27)19-8-4-17(5-9-19)16-2-6-18(22)7-3-16/h2-9,20-21,23H,10-15H2,1H3/t20-,21-/m0/s1
InChIKeyZFMXZVJJVHEOKT-SFTDATJTSA-N
XLogP1.79
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzenesulfonamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzenesulfonamide (CID 171912178) is 4-(4-fluorophenyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzenesulfonamide is CN1CCN([C@H]2COC[C@@H]2NS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzenesulfonamide?
The InChIKey is ZFMXZVJJVHEOKT-SFTDATJTSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-24-10-12-25(13-11-24)21-15-28-14-20(21)23-29(26,27)19-8-4-17(5-9-19)16-2-6-18(22)7-3-16/h2-9,20-21,23H,10-15H2,1H3/t20-,21-/m0/s1.
What are the key properties of 4-(4-fluorophenyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzenesulfonamide?
4-(4-fluorophenyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzenesulfonamide has a molecular weight of 419.52 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]benzenesulfonamide is sourced from PubChem (CID 171912178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).