[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

C21H30N4O3S — CID 60520699

IUPAC[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)c3c(C)cc(C(C)(C)C)cc3C)CC2)n[nH]1
InChIInChI=1S/C21H30N4O3S/c1-14-11-17(21(4,5)6)12-15(2)19(14)29(27,28)25-9-7-24(8-10-25)20(26)18-13-16(3)22-23-18/h11-13H,7-10H2,1-6H3,(H,22,23)
InChIKeyGXKADKRECRICFY-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.78
Rot. Bonds3

About [4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 60520699) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is [4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
PubChem CID60520699
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCN(S(=O)(=O)c3c(C)cc(C(C)(C)C)cc3C)CC2)n[nH]1
InChIInChI=1S/C21H30N4O3S/c1-14-11-17(21(4,5)6)12-15(2)19(14)29(27,28)25-9-7-24(8-10-25)20(26)18-13-16(3)22-23-18/h11-13H,7-10H2,1-6H3,(H,22,23)
InChIKeyGXKADKRECRICFY-UHFFFAOYSA-N
XLogP2.78
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylsulfonylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
CID 20910824
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CID 110328631
[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 110328605
[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 110328604
(4-butylsulfonylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
CID 110328591
[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 17482039
(4-ethylpiperazin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
CID 53017422
[4-(5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 110328587
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
CID 55741004
2,2-dimethyl-4-[4-(5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-4-oxobutanamide
CID 22594058
(4-tert-butyl-2,6-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 110804515
pyrazin-2-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (CID 60520699) is [4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is Cc1cc(C(=O)N2CCN(S(=O)(=O)c3c(C)cc(C(C)(C)C)cc3C)CC2)n[nH]1.
What is the InChIKey of [4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is GXKADKRECRICFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-14-11-17(21(4,5)6)12-15(2)19(14)29(27,28)25-9-7-24(8-10-25)20(26)18-13-16(3)22-23-18/h11-13H,7-10H2,1-6H3,(H,22,23).
What are the key properties of [4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 418.56 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 60520699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).