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

C12H14ClNO5S2 — CID 110290101

IUPAC4-(4-chlorophenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
SMILESO=S1(=O)CC2OCCN(S(=O)(=O)c3ccc(Cl)cc3)C2C1
InChIInChI=1S/C12H14ClNO5S2/c13-9-1-3-10(4-2-9)21(17,18)14-5-6-19-12-8-20(15,16)7-11(12)14/h1-4,11-12H,5-8H2
InChIKeyQSXOZTRNEMXKJG-UHFFFAOYSA-N
MW351.83 g/mol
LogP0.53
Rot. Bonds2

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

4-(4-chlorophenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide (PubChem CID 110290101) has the molecular formula C12H14ClNO5S2 and a molecular weight of 351.83 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
PubChem CID110290101
Molecular FormulaC12H14ClNO5S2
Molecular Weight351.83 g/mol
Exact Mass351.00
IUPAC Name4-(4-chlorophenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
SMILESO=S1(=O)CC2OCCN(S(=O)(=O)c3ccc(Cl)cc3)C2C1
InChIInChI=1S/C12H14ClNO5S2/c13-9-1-3-10(4-2-9)21(17,18)14-5-6-19-12-8-20(15,16)7-11(12)14/h1-4,11-12H,5-8H2
InChIKeyQSXOZTRNEMXKJG-UHFFFAOYSA-N
XLogP0.53
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(4-chlorophenyl)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-(3-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290131
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-fluoro-2-methylphenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290112
(4aS,8aR)-1-(4-chlorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 6946060
(2S)-1-(4-chlorophenyl)sulfonyl-2-cyclopropylpiperidine
CID 70332287
4-(3-phenylpropylsulfonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide
CID 110290144
(2,4-dichlorophenyl)-(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)methanone
CID 110290081
4-(4-chlorophenyl)sulfonyl-3-methylmorpholine
CID 47171390
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)benzonitrile
CID 61356550
1-[4-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]sulfonyl]phenyl]ethanone
CID 100895817
N'-[(4-chlorophenyl)methyl]-N-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140325

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide (CID 110290101) is 4-(4-chlorophenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide is O=S1(=O)CC2OCCN(S(=O)(=O)c3ccc(Cl)cc3)C2C1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide?
The InChIKey is QSXOZTRNEMXKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5S2/c13-9-1-3-10(4-2-9)21(17,18)14-5-6-19-12-8-20(15,16)7-11(12)14/h1-4,11-12H,5-8H2.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide?
4-(4-chlorophenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide has a molecular weight of 351.83 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazine 6,6-dioxide is sourced from PubChem (CID 110290101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).