2-[4-[5-[4-(2-cyanophenyl)piperazin-1-yl]sulfonyl-2,4-dimethylphenyl]sulfonylpiperazin-1-yl]benzenesulfonamide

C29H34N6O6S3 — CID 134499756

IUPAC2-[4-[5-[4-(2-cyanophenyl)piperazin-1-yl]sulfonyl-2,4-dimethylphenyl]sulfonylpiperazin-1-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1S(=O)(=O)N1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C29H34N6O6S3/c1-22-19-23(2)29(44(40,41)35-17-13-33(14-18-35)26-9-5-6-10-27(26)42(31,36)37)20-28(22)43(38,39)34-15-11-32(12-16-34)25-8-4-3-7-24(25)21-30/h3-10,19-20H,11-18H2,1-2H3,(H2,31,36,37)
InChIKeyPQKXMHBTLALSSC-UHFFFAOYSA-N
MW658.83 g/mol
LogP1.84
Rot. Bonds7

About 2-[4-[5-[4-(2-cyanophenyl)piperazin-1-yl]sulfonyl-2,4-dimethylphenyl]sulfonylpiperazin-1-yl]benzenesulfonamide

2-[4-[5-[4-(2-cyanophenyl)piperazin-1-yl]sulfonyl-2,4-dimethylphenyl]sulfonylpiperazin-1-yl]benzenesulfonamide (PubChem CID 134499756) has the molecular formula C29H34N6O6S3 and a molecular weight of 658.83 g/mol. Its IUPAC name is 2-[4-[5-[4-(2-cyanophenyl)piperazin-1-yl]sulfonyl-2,4-dimethylphenyl]sulfonylpiperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-[5-[4-(2-cyanophenyl)piperazin-1-yl]sulfonyl-2,4-dimethylphenyl]sulfonylpiperazin-1-yl]benzenesulfonamide
PubChem CID134499756
Molecular FormulaC29H34N6O6S3
Molecular Weight658.83 g/mol
Exact Mass658.17
IUPAC Name2-[4-[5-[4-(2-cyanophenyl)piperazin-1-yl]sulfonyl-2,4-dimethylphenyl]sulfonylpiperazin-1-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1S(=O)(=O)N1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C29H34N6O6S3/c1-22-19-23(2)29(44(40,41)35-17-13-33(14-18-35)26-9-5-6-10-27(26)42(31,36)37)20-28(22)43(38,39)34-15-11-32(12-16-34)25-8-4-3-7-24(25)21-30/h3-10,19-20H,11-18H2,1-2H3,(H2,31,36,37)
InChIKeyPQKXMHBTLALSSC-UHFFFAOYSA-N
XLogP1.84
TPSA165.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.83
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[5-[4-(2-cyanophenyl)piperazin-1-yl]sulfonyl-2,4-dimethylphenyl]sulfonylpiperazin-1-yl]benzenesulfonamide 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

2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113080881
2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;methane
CID 158735984
5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133451277
4-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 133396407
2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 113080892
2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678207
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 3320579
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 69370902
2-[4-[[5-[[(3R,4R)-1-(2-cyanophenyl)-3-methylpiperidin-4-yl]amino]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzenesulfonamide
CID 148977879
4-acetyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133465874
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide
CID 134493166
2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 9184042

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-(2-cyanophenyl)piperazin-1-yl]sulfonyl-2,4-dimethylphenyl]sulfonylpiperazin-1-yl]benzenesulfonamide?
The IUPAC name of 2-[4-[5-[4-(2-cyanophenyl)piperazin-1-yl]sulfonyl-2,4-dimethylphenyl]sulfonylpiperazin-1-yl]benzenesulfonamide (CID 134499756) is 2-[4-[5-[4-(2-cyanophenyl)piperazin-1-yl]sulfonyl-2,4-dimethylphenyl]sulfonylpiperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-[5-[4-(2-cyanophenyl)piperazin-1-yl]sulfonyl-2,4-dimethylphenyl]sulfonylpiperazin-1-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-[5-[4-(2-cyanophenyl)piperazin-1-yl]sulfonyl-2,4-dimethylphenyl]sulfonylpiperazin-1-yl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1S(=O)(=O)N1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[5-[4-(2-cyanophenyl)piperazin-1-yl]sulfonyl-2,4-dimethylphenyl]sulfonylpiperazin-1-yl]benzenesulfonamide?
The InChIKey is PQKXMHBTLALSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O6S3/c1-22-19-23(2)29(44(40,41)35-17-13-33(14-18-35)26-9-5-6-10-27(26)42(31,36)37)20-28(22)43(38,39)34-15-11-32(12-16-34)25-8-4-3-7-24(25)21-30/h3-10,19-20H,11-18H2,1-2H3,(H2,31,36,37).
What are the key properties of 2-[4-[5-[4-(2-cyanophenyl)piperazin-1-yl]sulfonyl-2,4-dimethylphenyl]sulfonylpiperazin-1-yl]benzenesulfonamide?
2-[4-[5-[4-(2-cyanophenyl)piperazin-1-yl]sulfonyl-2,4-dimethylphenyl]sulfonylpiperazin-1-yl]benzenesulfonamide has a molecular weight of 658.83 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-(2-cyanophenyl)piperazin-1-yl]sulfonyl-2,4-dimethylphenyl]sulfonylpiperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 134499756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).