3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide

C25H26FN3O3S — CID 26535449

IUPAC3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H26FN3O3S/c1-19-7-12-23(33(31,32)27-22-10-8-21(26)9-11-22)17-24(19)25(30)29-15-13-28(14-16-29)18-20-5-3-2-4-6-20/h2-12,17,27H,13-16,18H2,1H3
InChIKeyVLLGLLHRKLXBTN-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.89
Rot. Bonds6

About 3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide

3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide (PubChem CID 26535449) has the molecular formula C25H26FN3O3S and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
PubChem CID26535449
Molecular FormulaC25H26FN3O3S
Molecular Weight467.57 g/mol
Exact Mass467.17
IUPAC Name3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H26FN3O3S/c1-19-7-12-23(33(31,32)27-22-10-8-21(26)9-11-22)17-24(19)25(30)29-15-13-28(14-16-29)18-20-5-3-2-4-6-20/h2-12,17,27H,13-16,18H2,1H3
InChIKeyVLLGLLHRKLXBTN-UHFFFAOYSA-N
XLogP3.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 27671578
N-(4-butylphenyl)-4-methyl-3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 53258539
N-(4-fluorophenyl)-4-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 26556430
3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride
CID 119414668
N-[(4-benzylmorpholin-2-yl)methyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
CID 43021327
4-(4-benzyl-1,4-diazepane-1-carbonyl)-N-(3,4-dimethylphenyl)benzenesulfonamide
CID 35800211
3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 55645981
3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42992454
4-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 71249741
N-(4-butylphenyl)-4-methyl-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 53257718
N-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 31279901
3-(azepane-1-carbonyl)-4-chloro-N-(4-fluorophenyl)benzenesulfonamide
CID 31619015

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide (CID 26535449) is 3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide?
The InChIKey is VLLGLLHRKLXBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3S/c1-19-7-12-23(33(31,32)27-22-10-8-21(26)9-11-22)17-24(19)25(30)29-15-13-28(14-16-29)18-20-5-3-2-4-6-20/h2-12,17,27H,13-16,18H2,1H3.
What are the key properties of 3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide?
3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide has a molecular weight of 467.57 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 26535449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).