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

C13H17NO5S2 — CID 110290131

IUPAC4-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
SMILESCc1cccc(S(=O)(=O)N2CCOC3CS(=O)(=O)CC32)c1
InChIInChI=1S/C13H17NO5S2/c1-10-3-2-4-11(7-10)21(17,18)14-5-6-19-13-9-20(15,16)8-12(13)14/h2-4,7,12-13H,5-6,8-9H2,1H3
InChIKeyYFEKYLHQQZZQGU-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.18
Rot. Bonds2

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

4-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide (PubChem CID 110290131) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide.

Molecular Properties

Compound Name4-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
PubChem CID110290131
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Name4-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
SMILESCc1cccc(S(=O)(=O)N2CCOC3CS(=O)(=O)CC32)c1
InChIInChI=1S/C13H17NO5S2/c1-10-3-2-4-11(7-10)21(17,18)14-5-6-19-13-9-20(15,16)8-12(13)14/h2-4,7,12-13H,5-6,8-9H2,1H3
InChIKeyYFEKYLHQQZZQGU-UHFFFAOYSA-N
XLogP0.18
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(3-methylphenyl)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-(3,4-dimethylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290104
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-(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
2-cyclopropyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110871844
1-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)phenyl]ethanone
CID 61357221
3-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine-4-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 110629008
(4aR,7aS)-4-(3-methoxyphenyl)sulfonyl-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70754566
2-methyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110728239
2-[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]cyclopentan-1-ol
CID 79539682
2-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]oxan-4-amine
CID 128847076
[(2R)-4-(3-methylphenyl)sulfonylmorpholin-2-yl]methanamine
CID 42252952

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide?
The IUPAC name of 4-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide (CID 110290131) is 4-(3-methylphenyl)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-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide?
The canonical SMILES for 4-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide is Cc1cccc(S(=O)(=O)N2CCOC3CS(=O)(=O)CC32)c1.
What is the InChIKey of 4-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide?
The InChIKey is YFEKYLHQQZZQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-10-3-2-4-11(7-10)21(17,18)14-5-6-19-13-9-20(15,16)8-12(13)14/h2-4,7,12-13H,5-6,8-9H2,1H3.
What are the key properties of 4-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide?
4-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide has a molecular weight of 331.42 g/mol, XLogP of 0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide is sourced from PubChem (CID 110290131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).