N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(cyclopropylamino)ethanesulfonamide

C13H25N3O3S — CID 106070613

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(cyclopropylamino)ethanesulfonamide
SMILESO=S(=O)(CCNC1CC1)NCC1CN2CCCC2CO1
InChIInChI=1S/C13H25N3O3S/c17-20(18,7-5-14-11-3-4-11)15-8-13-9-16-6-1-2-12(16)10-19-13/h11-15H,1-10H2
InChIKeyDMTYCUALGXVGRH-UHFFFAOYSA-N
MW303.43 g/mol
LogP-0.48
Rot. Bonds7

About N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(cyclopropylamino)ethanesulfonamide

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(cyclopropylamino)ethanesulfonamide (PubChem CID 106070613) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(cyclopropylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(cyclopropylamino)ethanesulfonamide
PubChem CID106070613
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(cyclopropylamino)ethanesulfonamide
SMILESO=S(=O)(CCNC1CC1)NCC1CN2CCCC2CO1
InChIInChI=1S/C13H25N3O3S/c17-20(18,7-5-14-11-3-4-11)15-8-13-9-16-6-1-2-12(16)10-19-13/h11-15H,1-10H2
InChIKeyDMTYCUALGXVGRH-UHFFFAOYSA-N
XLogP-0.48
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(cyclopropylamino)ethanesulfonamide with MolForge

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Related Compounds

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)propane-1-sulfonamide
CID 78986312
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloroethanesulfonamide
CID 107652152
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)ethanesulfonamide
CID 78917432
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethanesulfonamide
CID 114385080
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-chloropyrimidine-5-sulfonamide
CID 79080061
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-cyclopropylethanamine
CID 79083145
tert-butyl 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)piperidine-1-carboxylate
CID 113246591
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-prop-2-ynylpiperidin-4-amine
CID 79083004
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-methylbutan-1-amine
CID 79079867
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1,1-dicyclopropylmethanamine
CID 79082418
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dimethylheptan-4-amine
CID 79080097
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)cyclohexane-1-carbonitrile
CID 79082957

Frequently Asked Questions

What is the IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(cyclopropylamino)ethanesulfonamide?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(cyclopropylamino)ethanesulfonamide (CID 106070613) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(cyclopropylamino)ethanesulfonamide.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(cyclopropylamino)ethanesulfonamide?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(cyclopropylamino)ethanesulfonamide is O=S(=O)(CCNC1CC1)NCC1CN2CCCC2CO1.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(cyclopropylamino)ethanesulfonamide?
The InChIKey is DMTYCUALGXVGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c17-20(18,7-5-14-11-3-4-11)15-8-13-9-16-6-1-2-12(16)10-19-13/h11-15H,1-10H2.
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(cyclopropylamino)ethanesulfonamide?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(cyclopropylamino)ethanesulfonamide has a molecular weight of 303.43 g/mol, XLogP of -0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(cyclopropylamino)ethanesulfonamide is sourced from PubChem (CID 106070613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).