1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine

C19H25N3O4S — CID 168797899

IUPAC1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine
SMILES[2H]C1([2H])Oc2cc(C)c(C3CCN(S(=O)(=O)c4cnn(C)c4C)CC3)cc2OC1([2H])[2H]
InChIInChI=1S/C19H25N3O4S/c1-13-10-17-18(26-9-8-25-17)11-16(13)15-4-6-22(7-5-15)27(23,24)19-12-20-21(3)14(19)2/h10-12,15H,4-9H2,1-3H3/i8D2,9D2
InChIKeyBGMOYABYAOYIHZ-LZMSFWOYSA-N
MW395.52 g/mol
LogP2.38
Rot. Bonds3

About 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine

1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine (PubChem CID 168797899) has the molecular formula C19H25N3O4S and a molecular weight of 395.52 g/mol. Its IUPAC name is 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine.

Molecular Properties

Compound Name1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine
PubChem CID168797899
Molecular FormulaC19H25N3O4S
Molecular Weight395.52 g/mol
Exact Mass395.18
IUPAC Name1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine
SMILES[2H]C1([2H])Oc2cc(C)c(C3CCN(S(=O)(=O)c4cnn(C)c4C)CC3)cc2OC1([2H])[2H]
InChIInChI=1S/C19H25N3O4S/c1-13-10-17-18(26-9-8-25-17)11-16(13)15-4-6-22(7-5-15)27(23,24)19-12-20-21(3)14(19)2/h10-12,15H,4-9H2,1-3H3/i8D2,9D2
InChIKeyBGMOYABYAOYIHZ-LZMSFWOYSA-N
XLogP2.38
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine
CID 168797722
1,4-bis[(1,5-dimethylpyrazol-4-yl)sulfonyl]piperazine
CID 19582904
6-[1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid
CID 168797626
6-[1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-7-methyl-[1,2,4]triazolo[1,5-b]pyridazine
CID 168797680
6-[1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-N,N-dimethyl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxamide
CID 168797619
6-[1-(5-chloro-1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-7-methylimidazo[1,2-a]pyridine
CID 168797578
1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazine
CID 17022437
[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 22772856
CID 174079116
CID 174079116
7-[1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-6H-1,6-naphthyridin-5-one
CID 92595370
1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-propylpiperazine
CID 22772813
1-(2,5-dichlorophenyl)sulfonyl-4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazine
CID 19684902

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine?
The IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine (CID 168797899) is 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine.
What is the SMILES notation for 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine?
The canonical SMILES for 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine is [2H]C1([2H])Oc2cc(C)c(C3CCN(S(=O)(=O)c4cnn(C)c4C)CC3)cc2OC1([2H])[2H].
What is the InChIKey of 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine?
The InChIKey is BGMOYABYAOYIHZ-LZMSFWOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-13-10-17-18(26-9-8-25-17)11-16(13)15-4-6-22(7-5-15)27(23,24)19-12-20-21(3)14(19)2/h10-12,15H,4-9H2,1-3H3/i8D2,9D2.
What are the key properties of 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine?
1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine has a molecular weight of 395.52 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine is sourced from PubChem (CID 168797899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).