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

C18H22ClN3O4S — CID 168797722

IUPAC1-(5-chloro-1-methylpyrazol-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)c4Cl)CC3)cc2OC1([2H])[2H]
InChIInChI=1S/C18H22ClN3O4S/c1-12-9-15-16(26-8-7-25-15)10-14(12)13-3-5-22(6-4-13)27(23,24)17-11-20-21(2)18(17)19/h9-11,13H,3-8H2,1-2H3/i7D2,8D2
InChIKeyRTPRCLBXPOMUKR-OSEHSPPNSA-N
MW415.94 g/mol
LogP2.72
Rot. Bonds3

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

1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine (PubChem CID 168797722) has the molecular formula C18H22ClN3O4S and a molecular weight of 415.94 g/mol. Its IUPAC name is 1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine.

Molecular Properties

Compound Name1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine
PubChem CID168797722
Molecular FormulaC18H22ClN3O4S
Molecular Weight415.94 g/mol
Exact Mass415.13
IUPAC Name1-(5-chloro-1-methylpyrazol-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)c4Cl)CC3)cc2OC1([2H])[2H]
InChIInChI=1S/C18H22ClN3O4S/c1-12-9-15-16(26-8-7-25-15)10-14(12)13-3-5-22(6-4-13)27(23,24)17-11-20-21(2)18(17)19/h9-11,13H,3-8H2,1-2H3/i7D2,8D2
InChIKeyRTPRCLBXPOMUKR-OSEHSPPNSA-N
XLogP2.72
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine?
The IUPAC name of 1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine (CID 168797722) is 1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine.
What is the SMILES notation for 1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine?
The canonical SMILES for 1-(5-chloro-1-methylpyrazol-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)c4Cl)CC3)cc2OC1([2H])[2H].
What is the InChIKey of 1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine?
The InChIKey is RTPRCLBXPOMUKR-OSEHSPPNSA-N. The full InChI is InChI=1S/C18H22ClN3O4S/c1-12-9-15-16(26-8-7-25-15)10-14(12)13-3-5-22(6-4-13)27(23,24)17-11-20-21(2)18(17)19/h9-11,13H,3-8H2,1-2H3/i7D2,8D2.
What are the key properties of 1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine?
1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine has a molecular weight of 415.94 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-4-(2,2,3,3-tetradeuterio-7-methyl-1,4-benzodioxin-6-yl)piperidine is sourced from PubChem (CID 168797722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).