1-(2,3,5,6-tetramethylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine

C21H32N4O2S — CID 22208424

IUPAC1-(2,3,5,6-tetramethylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3c(C)nn(C)c3C)CC2)c1C
InChIInChI=1S/C21H32N4O2S/c1-14-12-15(2)17(4)21(16(14)3)28(26,27)25-10-8-24(9-11-25)13-20-18(5)22-23(7)19(20)6/h12H,8-11,13H2,1-7H3
InChIKeyMECUQPSCPQRHFE-UHFFFAOYSA-N
MW404.58 g/mol
LogP2.78
Rot. Bonds4

About 1-(2,3,5,6-tetramethylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine

1-(2,3,5,6-tetramethylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine (PubChem CID 22208424) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is 1-(2,3,5,6-tetramethylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(2,3,5,6-tetramethylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine
PubChem CID22208424
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Name1-(2,3,5,6-tetramethylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3c(C)nn(C)c3C)CC2)c1C
InChIInChI=1S/C21H32N4O2S/c1-14-12-15(2)17(4)21(16(14)3)28(26,27)25-10-8-24(9-11-25)13-20-18(5)22-23(7)19(20)6/h12H,8-11,13H2,1-7H3
InChIKeyMECUQPSCPQRHFE-UHFFFAOYSA-N
XLogP2.78
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine
CID 22208397
1-(4-propan-2-ylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine
CID 22208399
1-(3-chlorophenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine;hydrochloride
CID 163331809
1-benzyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine;hydrochloride
CID 71903213
5-methyl-3-[[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1,2-oxazole
CID 8841146
1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine
CID 22208278
6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2486944
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chloro-4-fluorophenyl)sulfonylpiperazine
CID 78833769
[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-yl]methanamine
CID 19623264
1-[(3-fluorophenyl)methyl]-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine
CID 56895511
1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium
CID 7406129
1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidin-4-ol
CID 110912836

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,5,6-tetramethylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine?
The IUPAC name of 1-(2,3,5,6-tetramethylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine (CID 22208424) is 1-(2,3,5,6-tetramethylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine.
What is the SMILES notation for 1-(2,3,5,6-tetramethylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine?
The canonical SMILES for 1-(2,3,5,6-tetramethylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine is Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3c(C)nn(C)c3C)CC2)c1C.
What is the InChIKey of 1-(2,3,5,6-tetramethylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine?
The InChIKey is MECUQPSCPQRHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-14-12-15(2)17(4)21(16(14)3)28(26,27)25-10-8-24(9-11-25)13-20-18(5)22-23(7)19(20)6/h12H,8-11,13H2,1-7H3.
What are the key properties of 1-(2,3,5,6-tetramethylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine?
1-(2,3,5,6-tetramethylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine has a molecular weight of 404.58 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,5,6-tetramethylphenyl)sulfonyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazine is sourced from PubChem (CID 22208424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).