(3aS,7aS)-N-(2-cyanoethyl)-N-methyl-7-oxo-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrole-1-sulfonamide

C11H17N3O4S — CID 124840429

IUPAC(3aS,7aS)-N-(2-cyanoethyl)-N-methyl-7-oxo-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrole-1-sulfonamide
SMILESCN(CCC#N)S(=O)(=O)N1CC[C@H]2CCOC(=O)[C@H]21
InChIInChI=1S/C11H17N3O4S/c1-13(6-2-5-12)19(16,17)14-7-3-9-4-8-18-11(15)10(9)14/h9-10H,2-4,6-8H2,1H3/t9-,10-/m0/s1
InChIKeyBYTIDYOJAMGJJR-UWVGGRQHSA-N
MW287.34 g/mol
LogP-0.29
Rot. Bonds4

About (3aS,7aS)-N-(2-cyanoethyl)-N-methyl-7-oxo-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrole-1-sulfonamide

(3aS,7aS)-N-(2-cyanoethyl)-N-methyl-7-oxo-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrole-1-sulfonamide (PubChem CID 124840429) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is (3aS,7aS)-N-(2-cyanoethyl)-N-methyl-7-oxo-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrole-1-sulfonamide.

Molecular Properties

Compound Name(3aS,7aS)-N-(2-cyanoethyl)-N-methyl-7-oxo-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrole-1-sulfonamide
PubChem CID124840429
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name(3aS,7aS)-N-(2-cyanoethyl)-N-methyl-7-oxo-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrole-1-sulfonamide
SMILESCN(CCC#N)S(=O)(=O)N1CC[C@H]2CCOC(=O)[C@H]21
InChIInChI=1S/C11H17N3O4S/c1-13(6-2-5-12)19(16,17)14-7-3-9-4-8-18-11(15)10(9)14/h9-10H,2-4,6-8H2,1H3/t9-,10-/m0/s1
InChIKeyBYTIDYOJAMGJJR-UWVGGRQHSA-N
XLogP-0.29
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-N-(2-cyanoethyl)-N-methyl-7-oxo-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrole-1-sulfonamide?
The IUPAC name of (3aS,7aS)-N-(2-cyanoethyl)-N-methyl-7-oxo-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrole-1-sulfonamide (CID 124840429) is (3aS,7aS)-N-(2-cyanoethyl)-N-methyl-7-oxo-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrole-1-sulfonamide.
What is the SMILES notation for (3aS,7aS)-N-(2-cyanoethyl)-N-methyl-7-oxo-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrole-1-sulfonamide?
The canonical SMILES for (3aS,7aS)-N-(2-cyanoethyl)-N-methyl-7-oxo-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrole-1-sulfonamide is CN(CCC#N)S(=O)(=O)N1CC[C@H]2CCOC(=O)[C@H]21.
What is the InChIKey of (3aS,7aS)-N-(2-cyanoethyl)-N-methyl-7-oxo-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrole-1-sulfonamide?
The InChIKey is BYTIDYOJAMGJJR-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-13(6-2-5-12)19(16,17)14-7-3-9-4-8-18-11(15)10(9)14/h9-10H,2-4,6-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of (3aS,7aS)-N-(2-cyanoethyl)-N-methyl-7-oxo-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrole-1-sulfonamide?
(3aS,7aS)-N-(2-cyanoethyl)-N-methyl-7-oxo-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrole-1-sulfonamide has a molecular weight of 287.34 g/mol, XLogP of -0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-N-(2-cyanoethyl)-N-methyl-7-oxo-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrole-1-sulfonamide is sourced from PubChem (CID 124840429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).