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

C21H30N2O5S — CID 55806170

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCOC4CCCCC43)C2)cc1
InChIInChI=1S/C21H30N2O5S/c1-27-17-8-10-18(11-9-17)29(25,26)22-12-4-5-16(15-22)21(24)23-13-14-28-20-7-3-2-6-19(20)23/h8-11,16,19-20H,2-7,12-15H2,1H3
InChIKeyHWZIBSDQEMCRQI-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.27
Rot. Bonds4

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

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 55806170) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID55806170
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCOC4CCCCC43)C2)cc1
InChIInChI=1S/C21H30N2O5S/c1-27-17-8-10-18(11-9-17)29(25,26)22-12-4-5-16(15-22)21(24)23-13-14-28-20-7-3-2-6-19(20)23/h8-11,16,19-20H,2-7,12-15H2,1H3
InChIKeyHWZIBSDQEMCRQI-UHFFFAOYSA-N
XLogP2.27
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone with MolForge

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Related Compounds

[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 2931612
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone
CID 45354498
[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 40632286
(3,5-dimethylpiperidin-1-yl)-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 51218805
methyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 40899596
N-cyclopentyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 3153026
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 46421436
[4-(4-methoxyphenyl)piperazin-1-yl]-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 41302540
N-cyclohexyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 645701
(3S)-N-cyclohexyl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 1081603
[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 55905635

Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone (CID 55806170) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone is COc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCOC4CCCCC43)C2)cc1.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is HWZIBSDQEMCRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-27-17-8-10-18(11-9-17)29(25,26)22-12-4-5-16(15-22)21(24)23-13-14-28-20-7-3-2-6-19(20)23/h8-11,16,19-20H,2-7,12-15H2,1H3.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 422.55 g/mol, XLogP of 2.27, 4 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-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 55806170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).