1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-(3,4-dimethylphenoxy)piperidine

C22H33N3O3S — CID 86937106

IUPAC1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-(3,4-dimethylphenoxy)piperidine
SMILESCc1ccc(OC2CCN(S(=O)(=O)c3c(C)nn(C(C)(C)C)c3C)CC2)cc1C
InChIInChI=1S/C22H33N3O3S/c1-15-8-9-20(14-16(15)2)28-19-10-12-24(13-11-19)29(26,27)21-17(3)23-25(18(21)4)22(5,6)7/h8-9,14,19H,10-13H2,1-7H3
InChIKeyHXUWIZWAAOLAAX-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.10
Rot. Bonds4

About 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-(3,4-dimethylphenoxy)piperidine

1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-(3,4-dimethylphenoxy)piperidine (PubChem CID 86937106) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-(3,4-dimethylphenoxy)piperidine.

Molecular Properties

Compound Name1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-(3,4-dimethylphenoxy)piperidine
PubChem CID86937106
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-(3,4-dimethylphenoxy)piperidine
SMILESCc1ccc(OC2CCN(S(=O)(=O)c3c(C)nn(C(C)(C)C)c3C)CC2)cc1C
InChIInChI=1S/C22H33N3O3S/c1-15-8-9-20(14-16(15)2)28-19-10-12-24(13-11-19)29(26,27)21-17(3)23-25(18(21)4)22(5,6)7/h8-9,14,19H,10-13H2,1-7H3
InChIKeyHXUWIZWAAOLAAX-UHFFFAOYSA-N
XLogP4.10
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dichlorophenoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
CID 72548614
1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-[(2-methoxyphenyl)methyl]piperidine
CID 86937151
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-(4-methylphenoxy)piperidine
CID 72548861
1,6-dimethyl-4-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]oxypyridin-2-one
CID 121156442
4-(3-chlorophenoxy)-1-(4-methoxy-2-methylphenyl)sulfonylpiperidine
CID 110358902
4-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]oxy-1,6-dimethylpyridin-2-one
CID 121156421
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenoxypiperidine
CID 90025029
2-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-1-(3,4-dimethylphenyl)ethanone
CID 9474570
4-(3-ethylphenoxy)-1-(4-methoxy-2-methylphenyl)sulfonylpiperidine
CID 110420735
4-[1-[1-(4-methoxy-2-methylphenyl)sulfonylpiperidin-4-yl]piperidin-4-yl]oxypyridine
CID 90617492
1-(2,5-dimethoxyphenyl)sulfonyl-4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine
CID 19684874
1-(1-methylimidazol-4-yl)sulfonyl-4-(4-methylphenoxy)piperidine
CID 131934981

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-(3,4-dimethylphenoxy)piperidine?
The IUPAC name of 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-(3,4-dimethylphenoxy)piperidine (CID 86937106) is 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-(3,4-dimethylphenoxy)piperidine.
What is the SMILES notation for 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-(3,4-dimethylphenoxy)piperidine?
The canonical SMILES for 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-(3,4-dimethylphenoxy)piperidine is Cc1ccc(OC2CCN(S(=O)(=O)c3c(C)nn(C(C)(C)C)c3C)CC2)cc1C.
What is the InChIKey of 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-(3,4-dimethylphenoxy)piperidine?
The InChIKey is HXUWIZWAAOLAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-15-8-9-20(14-16(15)2)28-19-10-12-24(13-11-19)29(26,27)21-17(3)23-25(18(21)4)22(5,6)7/h8-9,14,19H,10-13H2,1-7H3.
What are the key properties of 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-(3,4-dimethylphenoxy)piperidine?
1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-(3,4-dimethylphenoxy)piperidine has a molecular weight of 419.59 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)sulfonyl-4-(3,4-dimethylphenoxy)piperidine is sourced from PubChem (CID 86937106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).