5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)-1-methyl-3H-indol-2-one

C17H22N2O4S — CID 110314608

IUPAC5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(S(=O)(=O)N3CCOC4CCCCC43)ccc21
InChIInChI=1S/C17H22N2O4S/c1-18-14-7-6-13(10-12(14)11-17(18)20)24(21,22)19-8-9-23-16-5-3-2-4-15(16)19/h6-7,10,15-16H,2-5,8-9,11H2,1H3
InChIKeyBVHLXXKHTNLKEC-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.54
Rot. Bonds2

About 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)-1-methyl-3H-indol-2-one

5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)-1-methyl-3H-indol-2-one (PubChem CID 110314608) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)-1-methyl-3H-indol-2-one
PubChem CID110314608
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)-1-methyl-3H-indol-2-one
SMILESCN1C(=O)Cc2cc(S(=O)(=O)N3CCOC4CCCCC43)ccc21
InChIInChI=1S/C17H22N2O4S/c1-18-14-7-6-13(10-12(14)11-17(18)20)24(21,22)19-8-9-23-16-5-3-2-4-15(16)19/h6-7,10,15-16H,2-5,8-9,11H2,1H3
InChIKeyBVHLXXKHTNLKEC-UHFFFAOYSA-N
XLogP1.54
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 110867530
1-[4-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]sulfonyl]phenyl]ethanone
CID 100895817
5-(3-hydroxypyrrolidin-1-yl)sulfonyl-1-methyl-3H-indol-2-one
CID 62916095
4-(4-ethoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 110314611
1-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 119055284
N-[2-(1,3-dioxan-2-yl)ethyl]-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 110370188
1-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]-3H-indol-2-one
CID 110721628
1-methyl-5-(3-methylpiperazin-1-yl)sulfonyl-3H-indol-2-one
CID 65448429
1-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)phenyl]ethanone
CID 61357221
(4aS,8aS)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 95574865
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)benzonitrile
CID 61356550
1-methyl-2-oxo-N-pyrimidin-2-yl-3H-indole-5-sulfonamide
CID 110756701

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)-1-methyl-3H-indol-2-one?
The IUPAC name of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)-1-methyl-3H-indol-2-one (CID 110314608) is 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)-1-methyl-3H-indol-2-one.
What is the SMILES notation for 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)-1-methyl-3H-indol-2-one?
The canonical SMILES for 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)-1-methyl-3H-indol-2-one is CN1C(=O)Cc2cc(S(=O)(=O)N3CCOC4CCCCC43)ccc21.
What is the InChIKey of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)-1-methyl-3H-indol-2-one?
The InChIKey is BVHLXXKHTNLKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-18-14-7-6-13(10-12(14)11-17(18)20)24(21,22)19-8-9-23-16-5-3-2-4-15(16)19/h6-7,10,15-16H,2-5,8-9,11H2,1H3.
What are the key properties of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)-1-methyl-3H-indol-2-one?
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)-1-methyl-3H-indol-2-one has a molecular weight of 350.44 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)-1-methyl-3H-indol-2-one is sourced from PubChem (CID 110314608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).