1-(3,4-dimethylphenyl)sulfonyl-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine

C17H24N4O4S2 — CID 9101469

IUPAC1-(3,4-dimethylphenyl)sulfonyl-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)cc1C
InChIInChI=1S/C17H24N4O4S2/c1-12-5-6-16(11-13(12)2)26(22,23)20-7-9-21(10-8-20)27(24,25)17-14(3)18-19-15(17)4/h5-6,11H,7-10H2,1-4H3,(H,18,19)
InChIKeyOYKZULNFJBYDON-UHFFFAOYSA-N
MW412.54 g/mol
LogP1.34
Rot. Bonds4

About 1-(3,4-dimethylphenyl)sulfonyl-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine

1-(3,4-dimethylphenyl)sulfonyl-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine (PubChem CID 9101469) has the molecular formula C17H24N4O4S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
PubChem CID9101469
Molecular FormulaC17H24N4O4S2
Molecular Weight412.54 g/mol
Exact Mass412.12
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)cc1C
InChIInChI=1S/C17H24N4O4S2/c1-12-5-6-16(11-13(12)2)26(22,23)20-7-9-21(10-8-20)27(24,25)17-14(3)18-19-15(17)4/h5-6,11H,7-10H2,1-4H3,(H,18,19)
InChIKeyOYKZULNFJBYDON-UHFFFAOYSA-N
XLogP1.34
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine (CID 9101469) is 1-(3,4-dimethylphenyl)sulfonyl-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine is Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine?
The InChIKey is OYKZULNFJBYDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S2/c1-12-5-6-16(11-13(12)2)26(22,23)20-7-9-21(10-8-20)27(24,25)17-14(3)18-19-15(17)4/h5-6,11H,7-10H2,1-4H3,(H,18,19).
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine?
1-(3,4-dimethylphenyl)sulfonyl-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine has a molecular weight of 412.54 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine is sourced from PubChem (CID 9101469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).