(3S,3aS,7aR)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C12H19N3O4S — CID 97461477

IUPAC(3S,3aS,7aR)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C12H19N3O4S/c1-14-7-11(13-8-14)20(16,17)15-6-10(18-2)12-9(15)4-3-5-19-12/h7-10,12H,3-6H2,1-2H3/t9-,10+,12+/m1/s1
InChIKeyGPLWMCMDKSEYJH-SCVCMEIPSA-N
MW301.37 g/mol
LogP-0.01
Rot. Bonds3

About (3S,3aS,7aR)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3S,3aS,7aR)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97461477) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is (3S,3aS,7aR)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,7aR)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97461477
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name(3S,3aS,7aR)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C12H19N3O4S/c1-14-7-11(13-8-14)20(16,17)15-6-10(18-2)12-9(15)4-3-5-19-12/h7-10,12H,3-6H2,1-2H3/t9-,10+,12+/m1/s1
InChIKeyGPLWMCMDKSEYJH-SCVCMEIPSA-N
XLogP-0.01
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,3aS,7aR)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Related Compounds

4-(2-methoxyethoxy)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidine
CID 91907781
(4aS,7R,7aR)-7-methoxy-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365230
(4aS,7R,7aR)-7-ethoxy-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365275
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365417
(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-(1-methylimidazol-4-yl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365882
(3R,3aS,7aR)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366117
(3R,3aS,7aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366128
(3S,3aS,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-3-(2-methylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97387786
(3R,3aR,7aR)-N,N-diethyl-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97411292
(3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461536
4-(2-ethoxyethoxy)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidine
CID 91907796
(3R,3aS,7aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127023637

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3S,3aS,7aR)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97461477) is (3S,3aS,7aR)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3S,3aS,7aR)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3S,3aS,7aR)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is CO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@H]12.
What is the InChIKey of (3S,3aS,7aR)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is GPLWMCMDKSEYJH-SCVCMEIPSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-14-7-11(13-8-14)20(16,17)15-6-10(18-2)12-9(15)4-3-5-19-12/h7-10,12H,3-6H2,1-2H3/t9-,10+,12+/m1/s1.
What are the key properties of (3S,3aS,7aR)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3S,3aS,7aR)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 301.37 g/mol, XLogP of -0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97461477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).