2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-methoxy-3-methylsulfonylphenyl)methanone

C17H23NO5S — CID 110633915

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-methoxy-3-methylsulfonylphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCOC3CCCCC32)cc1S(C)(=O)=O
InChIInChI=1S/C17H23NO5S/c1-22-15-8-7-12(11-16(15)24(2,20)21)17(19)18-9-10-23-14-6-4-3-5-13(14)18/h7-8,11,13-14H,3-6,9-10H2,1-2H3
InChIKeyRSMKOMAPRSCMFQ-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.88
Rot. Bonds3

About 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-methoxy-3-methylsulfonylphenyl)methanone

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-methoxy-3-methylsulfonylphenyl)methanone (PubChem CID 110633915) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-methoxy-3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-methoxy-3-methylsulfonylphenyl)methanone
PubChem CID110633915
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-methoxy-3-methylsulfonylphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCOC3CCCCC32)cc1S(C)(=O)=O
InChIInChI=1S/C17H23NO5S/c1-22-15-8-7-12(11-16(15)24(2,20)21)17(19)18-9-10-23-14-6-4-3-5-13(14)18/h7-8,11,13-14H,3-6,9-10H2,1-2H3
InChIKeyRSMKOMAPRSCMFQ-UHFFFAOYSA-N
XLogP1.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxyphenyl]methanone
CID 55806516
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-bromo-4-methoxyphenyl)methanone
CID 61344966
2-[4-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methoxyphenoxy]acetamide
CID 94809319
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-amino-3-methoxyphenyl)methanone
CID 104782789
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3,4-diethoxyphenyl)methanone
CID 60557376
(4-methoxy-3-methylsulfonylphenyl)-(2-methylmorpholin-4-yl)methanone
CID 110631332
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)-N,N,2-trimethylbenzenesulfonamide
CID 110312395
N-(4-ethylphenyl)-2-methoxy-5-[3-(oxolan-2-yl)morpholine-4-carbonyl]benzenesulfonamide
CID 166402503
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-N-cyclopropyl-2-methoxybenzenesulfonamide
CID 17439024
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(4-tert-butylphenyl)methanone
CID 94487129
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-aminophenyl)methanone
CID 54906161
[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-6-yl)methanone
CID 94613419

Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-methoxy-3-methylsulfonylphenyl)methanone?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-methoxy-3-methylsulfonylphenyl)methanone (CID 110633915) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-methoxy-3-methylsulfonylphenyl)methanone.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-methoxy-3-methylsulfonylphenyl)methanone?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-methoxy-3-methylsulfonylphenyl)methanone is COc1ccc(C(=O)N2CCOC3CCCCC32)cc1S(C)(=O)=O.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-methoxy-3-methylsulfonylphenyl)methanone?
The InChIKey is RSMKOMAPRSCMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-22-15-8-7-12(11-16(15)24(2,20)21)17(19)18-9-10-23-14-6-4-3-5-13(14)18/h7-8,11,13-14H,3-6,9-10H2,1-2H3.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-methoxy-3-methylsulfonylphenyl)methanone?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-methoxy-3-methylsulfonylphenyl)methanone has a molecular weight of 353.44 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-methoxy-3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 110633915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).