(4aS,8aS)-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C14H26N2O3S — CID 97023584

IUPAC(4aS,8aS)-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESC[C@@H]1CCCN(S(=O)(=O)N2CCO[C@H]3CCCC[C@@H]32)C1
InChIInChI=1S/C14H26N2O3S/c1-12-5-4-8-15(11-12)20(17,18)16-9-10-19-14-7-3-2-6-13(14)16/h12-14H,2-11H2,1H3/t12-,13+,14+/m1/s1
InChIKeyYSLMYWBILRTZNX-RDBSUJKOSA-N
MW302.44 g/mol
LogP1.61
Rot. Bonds2

About (4aS,8aS)-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

(4aS,8aS)-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 97023584) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is (4aS,8aS)-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aS)-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID97023584
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name(4aS,8aS)-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESC[C@@H]1CCCN(S(=O)(=O)N2CCO[C@H]3CCCC[C@@H]32)C1
InChIInChI=1S/C14H26N2O3S/c1-12-5-4-8-15(11-12)20(17,18)16-9-10-19-14-7-3-2-6-13(14)16/h12-14H,2-11H2,1H3/t12-,13+,14+/m1/s1
InChIKeyYSLMYWBILRTZNX-RDBSUJKOSA-N
XLogP1.61
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,8aS)-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine with MolForge

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Related Compounds

4-(3-methylpiperidin-1-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 71892725
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide
CID 61356533
3-methyl-1-(2-piperidin-3-ylpyrrolidin-1-yl)sulfonylpiperidine
CID 60977614
4-propan-2-ylsulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 61356532
2-(chloromethyl)-1-(3-methylpiperidin-1-yl)sulfonylpiperidine
CID 55185745
N,N-diethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide
CID 87008652
1-(3-methylpiperidin-1-yl)sulfonylpiperidin-3-ol
CID 43503036
(3S)-1-(3-methylpiperidin-1-yl)sulfonylpiperidin-3-ol
CID 107225019
methyl (2R)-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylate
CID 79829978
(2R)-2-methyl-1-[(3S)-3-methylpiperidin-1-yl]sulfonylpiperazine
CID 124598606
3-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidin-3-ol
CID 115872498
(3S)-1-(3-methylpiperidin-1-yl)sulfonylpyrrolidin-3-amine
CID 115302221

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aS,8aS)-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 97023584) is (4aS,8aS)-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aS,8aS)-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aS,8aS)-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is C[C@@H]1CCCN(S(=O)(=O)N2CCO[C@H]3CCCC[C@@H]32)C1.
What is the InChIKey of (4aS,8aS)-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is YSLMYWBILRTZNX-RDBSUJKOSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-12-5-4-8-15(11-12)20(17,18)16-9-10-19-14-7-3-2-6-13(14)16/h12-14H,2-11H2,1H3/t12-,13+,14+/m1/s1.
What are the key properties of (4aS,8aS)-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aS,8aS)-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 302.44 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 97023584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).