4-methyl-1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-2-carbonitrile

C17H25N3O2S — CID 167769676

IUPAC4-methyl-1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-2-carbonitrile
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(C)CC2C#N)c(C)c1C
InChIInChI=1S/C17H25N3O2S/c1-11-12(2)14(4)17(15(5)13(11)3)23(21,22)20-8-7-19(6)10-16(20)9-18/h16H,7-8,10H2,1-6H3
InChIKeyWTZIQQMCQSSXNJ-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.06
Rot. Bonds2

About 4-methyl-1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-2-carbonitrile

4-methyl-1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-2-carbonitrile (PubChem CID 167769676) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 4-methyl-1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-2-carbonitrile.

Molecular Properties

Compound Name4-methyl-1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-2-carbonitrile
PubChem CID167769676
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name4-methyl-1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-2-carbonitrile
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCN(C)CC2C#N)c(C)c1C
InChIInChI=1S/C17H25N3O2S/c1-11-12(2)14(4)17(15(5)13(11)3)23(21,22)20-8-7-19(6)10-16(20)9-18/h16H,7-8,10H2,1-6H3
InChIKeyWTZIQQMCQSSXNJ-UHFFFAOYSA-N
XLogP2.06
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-2-carbonitrile?
The IUPAC name of 4-methyl-1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-2-carbonitrile (CID 167769676) is 4-methyl-1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-2-carbonitrile.
What is the SMILES notation for 4-methyl-1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-2-carbonitrile?
The canonical SMILES for 4-methyl-1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-2-carbonitrile is Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C)CC2C#N)c(C)c1C.
What is the InChIKey of 4-methyl-1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-2-carbonitrile?
The InChIKey is WTZIQQMCQSSXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-11-12(2)14(4)17(15(5)13(11)3)23(21,22)20-8-7-19(6)10-16(20)9-18/h16H,7-8,10H2,1-6H3.
What are the key properties of 4-methyl-1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-2-carbonitrile?
4-methyl-1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-2-carbonitrile has a molecular weight of 335.47 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine-2-carbonitrile is sourced from PubChem (CID 167769676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).