(3aR,7aS)-2-(5-chloro-2-methoxyphenyl)sulfonyl-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C15H19ClN2O4S — CID 138383287

IUPAC(3aR,7aS)-2-(5-chloro-2-methoxyphenyl)sulfonyl-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1C[C@H]2CCN(C)C(=O)[C@H]2C1
InChIInChI=1S/C15H19ClN2O4S/c1-17-6-5-10-8-18(9-12(10)15(17)19)23(20,21)14-7-11(16)3-4-13(14)22-2/h3-4,7,10,12H,5-6,8-9H2,1-2H3/t10-,12+/m1/s1
InChIKeyKWVZCWMSEHTWBD-PWSUYJOCSA-N
MW358.85 g/mol
LogP1.45
Rot. Bonds3

About (3aR,7aS)-2-(5-chloro-2-methoxyphenyl)sulfonyl-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aR,7aS)-2-(5-chloro-2-methoxyphenyl)sulfonyl-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 138383287) has the molecular formula C15H19ClN2O4S and a molecular weight of 358.85 g/mol. Its IUPAC name is (3aR,7aS)-2-(5-chloro-2-methoxyphenyl)sulfonyl-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aS)-2-(5-chloro-2-methoxyphenyl)sulfonyl-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID138383287
Molecular FormulaC15H19ClN2O4S
Molecular Weight358.85 g/mol
Exact Mass358.08
IUPAC Name(3aR,7aS)-2-(5-chloro-2-methoxyphenyl)sulfonyl-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1C[C@H]2CCN(C)C(=O)[C@H]2C1
InChIInChI=1S/C15H19ClN2O4S/c1-17-6-5-10-8-18(9-12(10)15(17)19)23(20,21)14-7-11(16)3-4-13(14)22-2/h3-4,7,10,12H,5-6,8-9H2,1-2H3/t10-,12+/m1/s1
InChIKeyKWVZCWMSEHTWBD-PWSUYJOCSA-N
XLogP1.45
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-2-(5-chloro-2-methoxyphenyl)sulfonyl-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(5-chloro-2-methoxyphenyl)sulfonyl-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aR,7aS)-2-(5-chloro-2-methoxyphenyl)sulfonyl-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 138383287) is (3aR,7aS)-2-(5-chloro-2-methoxyphenyl)sulfonyl-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aS)-2-(5-chloro-2-methoxyphenyl)sulfonyl-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aS)-2-(5-chloro-2-methoxyphenyl)sulfonyl-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is COc1ccc(Cl)cc1S(=O)(=O)N1C[C@H]2CCN(C)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,7aS)-2-(5-chloro-2-methoxyphenyl)sulfonyl-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is KWVZCWMSEHTWBD-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H19ClN2O4S/c1-17-6-5-10-8-18(9-12(10)15(17)19)23(20,21)14-7-11(16)3-4-13(14)22-2/h3-4,7,10,12H,5-6,8-9H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of (3aR,7aS)-2-(5-chloro-2-methoxyphenyl)sulfonyl-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aS)-2-(5-chloro-2-methoxyphenyl)sulfonyl-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 358.85 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(5-chloro-2-methoxyphenyl)sulfonyl-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 138383287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).