(3aS,7aR)-1-(3,4-dichlorophenyl)sulfonyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one

C13H13Cl2NO4S — CID 97246615

IUPAC(3aS,7aR)-1-(3,4-dichlorophenyl)sulfonyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one
SMILESO=C1OCC[C@@H]2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)[C@@H]12
InChIInChI=1S/C13H13Cl2NO4S/c14-10-2-1-9(7-11(10)15)21(18,19)16-5-3-8-4-6-20-13(17)12(8)16/h1-2,7-8,12H,3-6H2/t8-,12+/m0/s1
InChIKeyCDTBRXKVWYUOED-QPUJVOFHSA-N
MW350.22 g/mol
LogP2.32
Rot. Bonds2

About (3aS,7aR)-1-(3,4-dichlorophenyl)sulfonyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one

(3aS,7aR)-1-(3,4-dichlorophenyl)sulfonyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one (PubChem CID 97246615) has the molecular formula C13H13Cl2NO4S and a molecular weight of 350.22 g/mol. Its IUPAC name is (3aS,7aR)-1-(3,4-dichlorophenyl)sulfonyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one.

Molecular Properties

Compound Name(3aS,7aR)-1-(3,4-dichlorophenyl)sulfonyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one
PubChem CID97246615
Molecular FormulaC13H13Cl2NO4S
Molecular Weight350.22 g/mol
Exact Mass348.99
IUPAC Name(3aS,7aR)-1-(3,4-dichlorophenyl)sulfonyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one
SMILESO=C1OCC[C@@H]2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)[C@@H]12
InChIInChI=1S/C13H13Cl2NO4S/c14-10-2-1-9(7-11(10)15)21(18,19)16-5-3-8-4-6-20-13(17)12(8)16/h1-2,7-8,12H,3-6H2/t8-,12+/m0/s1
InChIKeyCDTBRXKVWYUOED-QPUJVOFHSA-N
XLogP2.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-1-(3,4-dichlorophenyl)sulfonyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one?
The IUPAC name of (3aS,7aR)-1-(3,4-dichlorophenyl)sulfonyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one (CID 97246615) is (3aS,7aR)-1-(3,4-dichlorophenyl)sulfonyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one.
What is the SMILES notation for (3aS,7aR)-1-(3,4-dichlorophenyl)sulfonyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one?
The canonical SMILES for (3aS,7aR)-1-(3,4-dichlorophenyl)sulfonyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one is O=C1OCC[C@@H]2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)[C@@H]12.
What is the InChIKey of (3aS,7aR)-1-(3,4-dichlorophenyl)sulfonyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one?
The InChIKey is CDTBRXKVWYUOED-QPUJVOFHSA-N. The full InChI is InChI=1S/C13H13Cl2NO4S/c14-10-2-1-9(7-11(10)15)21(18,19)16-5-3-8-4-6-20-13(17)12(8)16/h1-2,7-8,12H,3-6H2/t8-,12+/m0/s1.
What are the key properties of (3aS,7aR)-1-(3,4-dichlorophenyl)sulfonyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one?
(3aS,7aR)-1-(3,4-dichlorophenyl)sulfonyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one has a molecular weight of 350.22 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-1-(3,4-dichlorophenyl)sulfonyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one is sourced from PubChem (CID 97246615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).