4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

C22H26FN3O4S — CID 2946719

IUPAC4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H26FN3O4S/c23-20-5-1-2-6-21(20)25-11-13-26(14-12-25)22(27)17-7-9-19(10-8-17)31(28,29)24-16-18-4-3-15-30-18/h1-2,5-10,18,24H,3-4,11-16H2
InChIKeyJODRWKONSRCLEZ-UHFFFAOYSA-N
MW447.53 g/mol
LogP2.25
Rot. Bonds6

About 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 2946719) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID2946719
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Name4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H26FN3O4S/c23-20-5-1-2-6-21(20)25-11-13-26(14-12-25)22(27)17-7-9-19(10-8-17)31(28,29)24-16-18-4-3-15-30-18/h1-2,5-10,18,24H,3-4,11-16H2
InChIKeyJODRWKONSRCLEZ-UHFFFAOYSA-N
XLogP2.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-morpholinylsulfonyl)phenyl]benzamide
CID 2811587
Ethyl 4-[4-[(4-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 5001502
3-fluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 6457724
4-[(4-methyl-1-piperazinyl)sulfonyl]-N-phenylbenzamide
CID 1262873
4-acetyl-N-(4-morpholin-4-ylphenyl)benzenesulfonamide
CID 2118303
N-(4-fluorophenyl)-3-(oxan-4-ylsulfamoyl)benzamide
CID 73389405
(S)-N-(4-fluoro-3-methylphenyl)-3-(N-(tetrahydrofuran-3-yl)sulfamoyl)benzamide
CID 73389570
N-(2,4-difluoro-3-methylphenyl)-3-[[(3S)-oxolan-3-yl]sulfamoyl]benzamide
CID 118396948
N-(4-fluorophenyl)-3-[[(3S)-oxolan-3-yl]sulfamoyl]benzamide
CID 118396958
N-(3,4-difluorophenyl)-3-[[(3S)-oxolan-3-yl]sulfamoyl]benzamide
CID 118396961
[1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-4-yl] (2S)-2-amino-3-methylbutanoate
CID 156015185
[1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-4-yl] (2S)-2-amino-4-methylpentanoate
CID 156018717

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 2946719) is 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is O=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is JODRWKONSRCLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c23-20-5-1-2-6-21(20)25-11-13-26(14-12-25)22(27)17-7-9-19(10-8-17)31(28,29)24-16-18-4-3-15-30-18/h1-2,5-10,18,24H,3-4,11-16H2.
What are the key properties of 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 447.53 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 2946719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).