4-(3,4-dimethylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide

C14H19NO5S2 — CID 110290104

IUPAC4-(3,4-dimethylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
SMILESCc1ccc(S(=O)(=O)N2CCOC3CS(=O)(=O)CC32)cc1C
InChIInChI=1S/C14H19NO5S2/c1-10-3-4-12(7-11(10)2)22(18,19)15-5-6-20-14-9-21(16,17)8-13(14)15/h3-4,7,13-14H,5-6,8-9H2,1-2H3
InChIKeyPDTUHQRRWIOVGN-UHFFFAOYSA-N
MW345.44 g/mol
LogP0.49
Rot. Bonds2

About 4-(3,4-dimethylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide

4-(3,4-dimethylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide (PubChem CID 110290104) has the molecular formula C14H19NO5S2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
PubChem CID110290104
Molecular FormulaC14H19NO5S2
Molecular Weight345.44 g/mol
Exact Mass345.07
IUPAC Name4-(3,4-dimethylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
SMILESCc1ccc(S(=O)(=O)N2CCOC3CS(=O)(=O)CC32)cc1C
InChIInChI=1S/C14H19NO5S2/c1-10-3-4-12(7-11(10)2)22(18,19)15-5-6-20-14-9-21(16,17)8-13(14)15/h3-4,7,13-14H,5-6,8-9H2,1-2H3
InChIKeyPDTUHQRRWIOVGN-UHFFFAOYSA-N
XLogP0.49
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(3,4-dimethylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide with MolForge

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Related Compounds

4-(4-methoxy-3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290114
4-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290131
4-(4-chlorophenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290101
4-(4-fluoro-2-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290112
3-(3-chloro-4-methylphenyl)sulfonyl-2-methyl-1,3-oxazolidine
CID 110740254
4-(3-phenylpropylsulfonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290144
4-(3,4-dimethylphenyl)sulfonylpiperazin-1-amine
CID 82305650
4-(3,4-dimethylphenyl)sulfonyl-3-(4-fluorophenyl)morpholine
CID 110871749
1,4-bis[(3,4-dimethylphenyl)sulfonyl]-2-methylpiperazine
CID 2896880
(4aS,8aR)-4-(5-fluoro-2-methylphenyl)sulfonyl-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 129485397
(2S)-2-(1,3-dioxolan-2-yl)-1-(3-fluoro-4-methylphenyl)sulfonylpiperidine
CID 52847363
1-[4-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]sulfonyl]phenyl]ethanone
CID 100895817

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide?
The IUPAC name of 4-(3,4-dimethylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide (CID 110290104) is 4-(3,4-dimethylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide?
The canonical SMILES for 4-(3,4-dimethylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide is Cc1ccc(S(=O)(=O)N2CCOC3CS(=O)(=O)CC32)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide?
The InChIKey is PDTUHQRRWIOVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S2/c1-10-3-4-12(7-11(10)2)22(18,19)15-5-6-20-14-9-21(16,17)8-13(14)15/h3-4,7,13-14H,5-6,8-9H2,1-2H3.
What are the key properties of 4-(3,4-dimethylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide?
4-(3,4-dimethylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide has a molecular weight of 345.44 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide is sourced from PubChem (CID 110290104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).