N,N-diethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide

C12H24N2O3S — CID 87008652

IUPACN,N-diethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCOC2CCCCC21
InChIInChI=1S/C12H24N2O3S/c1-3-13(4-2)18(15,16)14-9-10-17-12-8-6-5-7-11(12)14/h11-12H,3-10H2,1-2H3
InChIKeyKALUAQDBLQJATF-UHFFFAOYSA-N
MW276.40 g/mol
LogP1.22
Rot. Bonds4

About N,N-diethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide

N,N-diethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide (PubChem CID 87008652) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is N,N-diethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide
PubChem CID87008652
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC NameN,N-diethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCOC2CCCCC21
InChIInChI=1S/C12H24N2O3S/c1-3-13(4-2)18(15,16)14-9-10-17-12-8-6-5-7-11(12)14/h11-12H,3-10H2,1-2H3
InChIKeyKALUAQDBLQJATF-UHFFFAOYSA-N
XLogP1.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide?
The IUPAC name of N,N-diethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide (CID 87008652) is N,N-diethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide.
What is the SMILES notation for N,N-diethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide?
The canonical SMILES for N,N-diethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide is CCN(CC)S(=O)(=O)N1CCOC2CCCCC21.
What is the InChIKey of N,N-diethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide?
The InChIKey is KALUAQDBLQJATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-3-13(4-2)18(15,16)14-9-10-17-12-8-6-5-7-11(12)14/h11-12H,3-10H2,1-2H3.
What are the key properties of N,N-diethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide?
N,N-diethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide has a molecular weight of 276.40 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide is sourced from PubChem (CID 87008652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).