8-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a,9,10-octahydro-[1,4]dioxino[2,3-d]indol-6-one

C17H21NO5S — CID 141259117

IUPAC8-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a,9,10-octahydro-[1,4]dioxino[2,3-d]indol-6-one
SMILESCc1ccc(S(=O)(=O)N2CCC34OCCOC3CC(=O)CC24)cc1
InChIInChI=1S/C17H21NO5S/c1-12-2-4-14(5-3-12)24(20,21)18-7-6-17-15(18)10-13(19)11-16(17)22-8-9-23-17/h2-5,15-16H,6-11H2,1H3
InChIKeyPQEIVTATSWLQEP-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.28
Rot. Bonds2

About 8-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a,9,10-octahydro-[1,4]dioxino[2,3-d]indol-6-one

8-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a,9,10-octahydro-[1,4]dioxino[2,3-d]indol-6-one (PubChem CID 141259117) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is 8-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a,9,10-octahydro-[1,4]dioxino[2,3-d]indol-6-one.

Molecular Properties

Compound Name8-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a,9,10-octahydro-[1,4]dioxino[2,3-d]indol-6-one
PubChem CID141259117
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name8-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a,9,10-octahydro-[1,4]dioxino[2,3-d]indol-6-one
SMILESCc1ccc(S(=O)(=O)N2CCC34OCCOC3CC(=O)CC24)cc1
InChIInChI=1S/C17H21NO5S/c1-12-2-4-14(5-3-12)24(20,21)18-7-6-17-15(18)10-13(19)11-16(17)22-8-9-23-17/h2-5,15-16H,6-11H2,1H3
InChIKeyPQEIVTATSWLQEP-UHFFFAOYSA-N
XLogP1.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine
CID 6979389
2-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinane
CID 110739862
2-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidine
CID 134965346
3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 74078359
(3aS,6aR)-6a-[1-(4-bromophenyl)ethenyl]-4-(4-methylphenyl)sulfonyl-3,3a,5,6-tetrahydrofuro[3,2-b]pyrrol-2-one
CID 71733365
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
(7aR,11aR)-1,7-bis-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[e][1,4,7]oxadiazonine
CID 101249935
(3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 134960354
[(3aS,7aS)-1-(4-methylphenyl)sulfonyl-6-oxo-2,3,7,7a-tetrahydroindol-3a-yl] 4-bromobenzoate
CID 139043091
(4aS,6aS,7R,9aS)-7-ethenyl-4-(4-methylphenyl)sulfonyl-9-oxo-1,2,3,4a,5,6,7,8-octahydropentaleno[1,6a-b]pyridine-6a-carbaldehyde
CID 139050113
3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinane
CID 46707965
2-(bromomethyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 14222501

Frequently Asked Questions

What is the IUPAC name of 8-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a,9,10-octahydro-[1,4]dioxino[2,3-d]indol-6-one?
The IUPAC name of 8-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a,9,10-octahydro-[1,4]dioxino[2,3-d]indol-6-one (CID 141259117) is 8-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a,9,10-octahydro-[1,4]dioxino[2,3-d]indol-6-one.
What is the SMILES notation for 8-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a,9,10-octahydro-[1,4]dioxino[2,3-d]indol-6-one?
The canonical SMILES for 8-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a,9,10-octahydro-[1,4]dioxino[2,3-d]indol-6-one is Cc1ccc(S(=O)(=O)N2CCC34OCCOC3CC(=O)CC24)cc1.
What is the InChIKey of 8-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a,9,10-octahydro-[1,4]dioxino[2,3-d]indol-6-one?
The InChIKey is PQEIVTATSWLQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-12-2-4-14(5-3-12)24(20,21)18-7-6-17-15(18)10-13(19)11-16(17)22-8-9-23-17/h2-5,15-16H,6-11H2,1H3.
What are the key properties of 8-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a,9,10-octahydro-[1,4]dioxino[2,3-d]indol-6-one?
8-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a,9,10-octahydro-[1,4]dioxino[2,3-d]indol-6-one has a molecular weight of 351.42 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylphenyl)sulfonyl-2,3,4a,5,7,7a,9,10-octahydro-[1,4]dioxino[2,3-d]indol-6-one is sourced from PubChem (CID 141259117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).