(3aR,6aS)-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C17H24ClN3O4S — CID 170731437

IUPAC(3aR,6aS)-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCOc1ncc(Cl)cc1S(=O)(=O)N1C[C@H]2CN(C3CCOCC3)C[C@H]2C1
InChIInChI=1S/C17H24ClN3O4S/c1-24-17-16(6-14(18)7-19-17)26(22,23)21-10-12-8-20(9-13(12)11-21)15-2-4-25-5-3-15/h6-7,12-13,15H,2-5,8-11H2,1H3/t12-,13+
InChIKeyJBBHWSDZBTZMGI-BETUJISGSA-N
MW401.92 g/mol
LogP1.47
Rot. Bonds4

About (3aR,6aS)-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 170731437) has the molecular formula C17H24ClN3O4S and a molecular weight of 401.92 g/mol. Its IUPAC name is (3aR,6aS)-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID170731437
Molecular FormulaC17H24ClN3O4S
Molecular Weight401.92 g/mol
Exact Mass401.12
IUPAC Name(3aR,6aS)-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCOc1ncc(Cl)cc1S(=O)(=O)N1C[C@H]2CN(C3CCOCC3)C[C@H]2C1
InChIInChI=1S/C17H24ClN3O4S/c1-24-17-16(6-14(18)7-19-17)26(22,23)21-10-12-8-20(9-13(12)11-21)15-2-4-25-5-3-15/h6-7,12-13,15H,2-5,8-11H2,1H3/t12-,13+
InChIKeyJBBHWSDZBTZMGI-BETUJISGSA-N
XLogP1.47
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,6aS)-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 170731437) is (3aR,6aS)-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is COc1ncc(Cl)cc1S(=O)(=O)N1C[C@H]2CN(C3CCOCC3)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is JBBHWSDZBTZMGI-BETUJISGSA-N. The full InChI is InChI=1S/C17H24ClN3O4S/c1-24-17-16(6-14(18)7-19-17)26(22,23)21-10-12-8-20(9-13(12)11-21)15-2-4-25-5-3-15/h6-7,12-13,15H,2-5,8-11H2,1H3/t12-,13+.
What are the key properties of (3aR,6aS)-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 401.92 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(5-chloro-2-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 170731437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).