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

C17H24ClN3O4S — CID 170731500

IUPAC(3aR,6aS)-5-[(2-chloro-6-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCOc1ccc(S(=O)(=O)N2C[C@H]3CN(C4CCOCC4)C[C@H]3C2)c(Cl)n1
InChIInChI=1S/C17H24ClN3O4S/c1-24-16-3-2-15(17(18)19-16)26(22,23)21-10-12-8-20(9-13(12)11-21)14-4-6-25-7-5-14/h2-3,12-14H,4-11H2,1H3/t12-,13+
InChIKeyAEKNFSCVVWRUOO-BETUJISGSA-N
MW401.92 g/mol
LogP1.47
Rot. Bonds4

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

(3aR,6aS)-5-[(2-chloro-6-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 170731500) has the molecular formula C17H24ClN3O4S and a molecular weight of 401.92 g/mol. Its IUPAC name is (3aR,6aS)-5-[(2-chloro-6-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-[(2-chloro-6-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID170731500
Molecular FormulaC17H24ClN3O4S
Molecular Weight401.92 g/mol
Exact Mass401.12
IUPAC Name(3aR,6aS)-5-[(2-chloro-6-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCOc1ccc(S(=O)(=O)N2C[C@H]3CN(C4CCOCC4)C[C@H]3C2)c(Cl)n1
InChIInChI=1S/C17H24ClN3O4S/c1-24-16-3-2-15(17(18)19-16)26(22,23)21-10-12-8-20(9-13(12)11-21)14-4-6-25-7-5-14/h2-3,12-14H,4-11H2,1H3/t12-,13+
InChIKeyAEKNFSCVVWRUOO-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3aR,6aS)-5-[(2-chloro-6-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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Related Compounds

(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
1-[(6-methoxy-4-methyl-3-pyridinyl)sulfonyl]-4-(oxan-4-yl)piperazine
CID 170143993
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 169161169
1-[[2-cyclopropyl-6-(difluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
CID 169161271
1-[[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
CID 170144096
1-[[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxan-4-yl)piperazine
CID 170144124
(3R,6S)-6-[(4-methoxypyrimidin-2-yl)amino]-1-(oxan-4-yl)-N-propan-2-ylazepane-3-carboxamide
CID 171915598
5-methoxy-3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321738
4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]morpholine
CID 11950053
3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexane
CID 142298599
4-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]morpholine;hydrochloride
CID 141183632
2-methoxy-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]benzenesulfonamide
CID 121109576

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(2-chloro-6-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-[(2-chloro-6-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 170731500) is (3aR,6aS)-5-[(2-chloro-6-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-[(2-chloro-6-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-[(2-chloro-6-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is COc1ccc(S(=O)(=O)N2C[C@H]3CN(C4CCOCC4)C[C@H]3C2)c(Cl)n1.
What is the InChIKey of (3aR,6aS)-5-[(2-chloro-6-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is AEKNFSCVVWRUOO-BETUJISGSA-N. The full InChI is InChI=1S/C17H24ClN3O4S/c1-24-16-3-2-15(17(18)19-16)26(22,23)21-10-12-8-20(9-13(12)11-21)14-4-6-25-7-5-14/h2-3,12-14H,4-11H2,1H3/t12-,13+.
What are the key properties of (3aR,6aS)-5-[(2-chloro-6-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-[(2-chloro-6-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-[(2-chloro-6-methoxy-3-pyridinyl)sulfonyl]-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 170731500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).