3-[[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]sulfonyl]-5-chloropyridin-2-amine;hydrochloride

C11H16Cl2N4O3S — CID 167787078

IUPAC3-[[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]sulfonyl]-5-chloropyridin-2-amine;hydrochloride
SMILESCl.Nc1ncc(Cl)cc1S(=O)(=O)N1CCO[C@H]2CNC[C@H]21
InChIInChI=1S/C11H15ClN4O3S.ClH/c12-7-3-10(11(13)15-4-7)20(17,18)16-1-2-19-9-6-14-5-8(9)16;/h3-4,8-9,14H,1-2,5-6H2,(H2,13,15);1H/t8-,9+;/m1./s1
InChIKeyDMTCRSVBXUGENV-RJUBDTSPSA-N
MW355.25 g/mol
LogP0.10
Rot. Bonds2

About 3-[[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]sulfonyl]-5-chloropyridin-2-amine;hydrochloride

3-[[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]sulfonyl]-5-chloropyridin-2-amine;hydrochloride (PubChem CID 167787078) has the molecular formula C11H16Cl2N4O3S and a molecular weight of 355.25 g/mol. Its IUPAC name is 3-[[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]sulfonyl]-5-chloropyridin-2-amine;hydrochloride.

Molecular Properties

Compound Name3-[[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]sulfonyl]-5-chloropyridin-2-amine;hydrochloride
PubChem CID167787078
Molecular FormulaC11H16Cl2N4O3S
Molecular Weight355.25 g/mol
Exact Mass354.03
IUPAC Name3-[[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]sulfonyl]-5-chloropyridin-2-amine;hydrochloride
SMILESCl.Nc1ncc(Cl)cc1S(=O)(=O)N1CCO[C@H]2CNC[C@H]21
InChIInChI=1S/C11H15ClN4O3S.ClH/c12-7-3-10(11(13)15-4-7)20(17,18)16-1-2-19-9-6-14-5-8(9)16;/h3-4,8-9,14H,1-2,5-6H2,(H2,13,15);1H/t8-,9+;/m1./s1
InChIKeyDMTCRSVBXUGENV-RJUBDTSPSA-N
XLogP0.10
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]sulfonyl]-5-chloropyridin-2-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]sulfonyl]-5-chloropyridin-2-amine;hydrochloride?
The IUPAC name of 3-[[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]sulfonyl]-5-chloropyridin-2-amine;hydrochloride (CID 167787078) is 3-[[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]sulfonyl]-5-chloropyridin-2-amine;hydrochloride.
What is the SMILES notation for 3-[[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]sulfonyl]-5-chloropyridin-2-amine;hydrochloride?
The canonical SMILES for 3-[[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]sulfonyl]-5-chloropyridin-2-amine;hydrochloride is Cl.Nc1ncc(Cl)cc1S(=O)(=O)N1CCO[C@H]2CNC[C@H]21.
What is the InChIKey of 3-[[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]sulfonyl]-5-chloropyridin-2-amine;hydrochloride?
The InChIKey is DMTCRSVBXUGENV-RJUBDTSPSA-N. The full InChI is InChI=1S/C11H15ClN4O3S.ClH/c12-7-3-10(11(13)15-4-7)20(17,18)16-1-2-19-9-6-14-5-8(9)16;/h3-4,8-9,14H,1-2,5-6H2,(H2,13,15);1H/t8-,9+;/m1./s1.
What are the key properties of 3-[[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]sulfonyl]-5-chloropyridin-2-amine;hydrochloride?
3-[[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]sulfonyl]-5-chloropyridin-2-amine;hydrochloride has a molecular weight of 355.25 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]sulfonyl]-5-chloropyridin-2-amine;hydrochloride is sourced from PubChem (CID 167787078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).