N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide

C25H26F3N3O2S — CID 169373046

IUPACN-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2C(F)(F)F)cc1
InChIInChI=1S/C25H26F3N3O2S/c1-19-7-10-22(11-8-19)34(32,33)29-24-12-9-21(17-23(24)25(26,27)28)31-15-13-30(14-16-31)18-20-5-3-2-4-6-20/h2-12,17,29H,13-16,18H2,1H3
InChIKeyREOBGPHCJRFADU-UHFFFAOYSA-N
MW489.56 g/mol
LogP5.14
Rot. Bonds6

About N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide

N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 169373046) has the molecular formula C25H26F3N3O2S and a molecular weight of 489.56 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
PubChem CID169373046
Molecular FormulaC25H26F3N3O2S
Molecular Weight489.56 g/mol
Exact Mass489.17
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2C(F)(F)F)cc1
InChIInChI=1S/C25H26F3N3O2S/c1-19-7-10-22(11-8-19)34(32,33)29-24-12-9-21(17-23(24)25(26,27)28)31-15-13-30(14-16-31)18-20-5-3-2-4-6-20/h2-12,17,29H,13-16,18H2,1H3
InChIKeyREOBGPHCJRFADU-UHFFFAOYSA-N
XLogP5.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 46325158
N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-2-cyanoacetamide
CID 168523823
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3761633
1-benzyl-4-[4-isocyanato-3-(trifluoromethyl)phenyl]piperazine
CID 169355499
4-(4-methylphenyl)-N-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]sulfonylbenzamide
CID 56656318
4-methyl-N-(2-methyl-5-pyrrolidin-1-ylphenyl)benzenesulfonamide
CID 110361741
4-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]benzenesulfonamide
CID 169370271
2-methoxy-5-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperazin-1-yl]methyl]benzoic acid
CID 145112941
5-(4-phenylpiperazin-1-yl)-2-[(4-propylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057862
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
CID 1006322
N-[2-chloro-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 43876499
5-[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50780906

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide (CID 169373046) is N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is REOBGPHCJRFADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2S/c1-19-7-10-22(11-8-19)34(32,33)29-24-12-9-21(17-23(24)25(26,27)28)31-15-13-30(14-16-31)18-20-5-3-2-4-6-20/h2-12,17,29H,13-16,18H2,1H3.
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide?
N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 489.56 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 169373046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).