4-(1-methylpyrazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C12H19N3O3S — CID 47305181

IUPAC4-(1-methylpyrazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCn1cc(S(=O)(=O)N2CCOC3CCCCC32)cn1
InChIInChI=1S/C12H19N3O3S/c1-14-9-10(8-13-14)19(16,17)15-6-7-18-12-5-3-2-4-11(12)15/h8-9,11-12H,2-7H2,1H3
InChIKeyKAMNJLCEUAFQTQ-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.75
Rot. Bonds2

About 4-(1-methylpyrazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

4-(1-methylpyrazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 47305181) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name4-(1-methylpyrazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID47305181
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name4-(1-methylpyrazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCn1cc(S(=O)(=O)N2CCOC3CCCCC32)cn1
InChIInChI=1S/C12H19N3O3S/c1-14-9-10(8-13-14)19(16,17)15-6-7-18-12-5-3-2-4-11(12)15/h8-9,11-12H,2-7H2,1H3
InChIKeyKAMNJLCEUAFQTQ-UHFFFAOYSA-N
XLogP0.75
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(1-methylpyrazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of 4-(1-methylpyrazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 47305181) is 4-(1-methylpyrazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for 4-(1-methylpyrazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for 4-(1-methylpyrazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is Cn1cc(S(=O)(=O)N2CCOC3CCCCC32)cn1.
What is the InChIKey of 4-(1-methylpyrazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is KAMNJLCEUAFQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-14-9-10(8-13-14)19(16,17)15-6-7-18-12-5-3-2-4-11(12)15/h8-9,11-12H,2-7H2,1H3.
What are the key properties of 4-(1-methylpyrazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
4-(1-methylpyrazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 285.37 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 47305181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).