N-(2-fluorophenyl)-3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide

C22H26FN3O4S — CID 24660896

IUPACN-(2-fluorophenyl)-3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCC(C)CC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)CC1
InChIInChI=1S/C22H26FN3O4S/c1-16(2)14-21(27)25-10-12-26(13-11-25)22(28)17-6-5-7-18(15-17)31(29,30)24-20-9-4-3-8-19(20)23/h3-9,15-16,24H,10-14H2,1-2H3
InChIKeyAGRDLLOFSFVGJP-UHFFFAOYSA-N
MW447.53 g/mol
LogP2.96
Rot. Bonds6

About N-(2-fluorophenyl)-3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide

N-(2-fluorophenyl)-3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 24660896) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is N-(2-fluorophenyl)-3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID24660896
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC NameN-(2-fluorophenyl)-3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCC(C)CC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)CC1
InChIInChI=1S/C22H26FN3O4S/c1-16(2)14-21(27)25-10-12-26(13-11-25)22(28)17-6-5-7-18(15-17)31(29,30)24-20-9-4-3-8-19(20)23/h3-9,15-16,24H,10-14H2,1-2H3
InChIKeyAGRDLLOFSFVGJP-UHFFFAOYSA-N
XLogP2.96
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 29465366
3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55821932
3-[(2-fluorophenyl)sulfamoyl]-N-(1-hydroxypropan-2-yl)benzamide
CID 78856698
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride
CID 119484922
3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55461328
3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55721061
3-[(2-fluorophenyl)sulfamoyl]-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 40790769
3-[(2-fluorophenyl)sulfamoyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 40790771
3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 46523841
N-[3-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110806834
N-(2-chlorophenyl)-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 4806668
3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,3-difluorophenyl)benzenesulfonamide
CID 46851140

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(2-fluorophenyl)-3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide (CID 24660896) is N-(2-fluorophenyl)-3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(2-fluorophenyl)-3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(2-fluorophenyl)-3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide is CC(C)CC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)CC1.
What is the InChIKey of N-(2-fluorophenyl)-3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is AGRDLLOFSFVGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c1-16(2)14-21(27)25-10-12-26(13-11-25)22(28)17-6-5-7-18(15-17)31(29,30)24-20-9-4-3-8-19(20)23/h3-9,15-16,24H,10-14H2,1-2H3.
What are the key properties of N-(2-fluorophenyl)-3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide?
N-(2-fluorophenyl)-3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 447.53 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 24660896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).