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

C12H18ClN3O3S — CID 51891765

IUPAC(4aS,8aS)-4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCn1cnc(S(=O)(=O)N2CCO[C@H]3CCCC[C@@H]32)c1Cl
InChIInChI=1S/C12H18ClN3O3S/c1-15-8-14-12(11(15)13)20(17,18)16-6-7-19-10-5-3-2-4-9(10)16/h8-10H,2-7H2,1H3/t9-,10-/m0/s1
InChIKeyOHNOXTDIEJBNEP-UWVGGRQHSA-N
MW319.81 g/mol
LogP1.41
Rot. Bonds2

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

(4aS,8aS)-4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 51891765) has the molecular formula C12H18ClN3O3S and a molecular weight of 319.81 g/mol. Its IUPAC name is (4aS,8aS)-4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aS)-4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID51891765
Molecular FormulaC12H18ClN3O3S
Molecular Weight319.81 g/mol
Exact Mass319.08
IUPAC Name(4aS,8aS)-4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCn1cnc(S(=O)(=O)N2CCO[C@H]3CCCC[C@@H]32)c1Cl
InChIInChI=1S/C12H18ClN3O3S/c1-15-8-14-12(11(15)13)20(17,18)16-6-7-19-10-5-3-2-4-9(10)16/h8-10H,2-7H2,1H3/t9-,10-/m0/s1
InChIKeyOHNOXTDIEJBNEP-UWVGGRQHSA-N
XLogP1.41
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aS,8aS)-4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 51891765) is (4aS,8aS)-4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aS,8aS)-4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aS,8aS)-4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is Cn1cnc(S(=O)(=O)N2CCO[C@H]3CCCC[C@@H]32)c1Cl.
What is the InChIKey of (4aS,8aS)-4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is OHNOXTDIEJBNEP-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H18ClN3O3S/c1-15-8-14-12(11(15)13)20(17,18)16-6-7-19-10-5-3-2-4-9(10)16/h8-10H,2-7H2,1H3/t9-,10-/m0/s1.
What are the key properties of (4aS,8aS)-4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aS,8aS)-4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 319.81 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 51891765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).