2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile

C20H23N3O4S2 — CID 24678207

IUPAC2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)c1
InChIInChI=1S/C20H23N3O4S2/c1-15-12-16(2)20(17(3)13-15)29(26,27)23-10-8-22(9-11-23)28(24,25)19-7-5-4-6-18(19)14-21/h4-7,12-13H,8-11H2,1-3H3
InChIKeyMXSQBGZWGFEJDF-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.18
Rot. Bonds4

About 2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile

2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile (PubChem CID 24678207) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
PubChem CID24678207
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)c1
InChIInChI=1S/C20H23N3O4S2/c1-15-12-16(2)20(17(3)13-15)29(26,27)23-10-8-22(9-11-23)28(24,25)19-7-5-4-6-18(19)14-21/h4-7,12-13H,8-11H2,1-3H3
InChIKeyMXSQBGZWGFEJDF-UHFFFAOYSA-N
XLogP2.18
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chlorophenyl)sulfonyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 26945213
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286837
2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 8559446
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404288
2-[4-[3-(2,4-dimethylphenyl)propanoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 17488169
4-(2-cyanophenyl)sulfonylpiperazine-1-carboxylic acid
CID 175456558
2-phenyl-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 112799265
2-[4-(1-cyclopropylethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 110708874
2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 31012765
2-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 4846784
2-[4-[2-(N-ethyl-3,5-dimethylanilino)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 52690471
5-bromo-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133451277

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile (CID 24678207) is 2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile is Cc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)c1.
What is the InChIKey of 2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is MXSQBGZWGFEJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-15-12-16(2)20(17(3)13-15)29(26,27)23-10-8-22(9-11-23)28(24,25)19-7-5-4-6-18(19)14-21/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile?
2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 433.56 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 24678207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).