(2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(methylsulfamoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide

C24H31ClN4O6S2 — CID 166743754

About (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(methylsulfamoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide

(2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(methylsulfamoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 166743754) has the molecular formula C24H31ClN4O6S2 and a molecular weight of 571.12 g/mol. Its IUPAC name is (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(methylsulfamoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(methylsulfamoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 166743754
• Molecular Formula: C24H31ClN4O6S2
• Molecular Weight: 571.12 g/mol
• Exact Mass: 570.14
• IUPAC Name: (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(methylsulfamoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
• SMILES: CNS(=O)(=O)N1CCC([C@]2(C)Oc3c(Cl)cc(C(=O)NCc4c(SC)cc(C)[nH]c4=O)c(C)c3O2)CC1
• InChI: InChI=1S/C24H31ClN4O6S2/c1-13-10-19(36-5)17(23(31)28-13)12-27-22(30)16-11-18(25)21-20(14(16)2)34-24(3,35-21)15-6-8-29(9-7-15)37(32,33)26-4/h10-11,15,26H,6-9,12H2,1-5H3,(H,27,30)(H,28,31)/t24-/m0/s1
• InChIKey: AHANUZDGULBMDJ-DEOSSOPVSA-N
• XLogP: 2.96
• TPSA: 129.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.12
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(methylsulfamoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(methylsulfamoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide (CID 166743754) is (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(methylsulfamoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(methylsulfamoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(methylsulfamoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide is CNS(=O)(=O)N1CCC([C@]2(C)Oc3c(Cl)cc(C(=O)NCc4c(SC)cc(C)[nH]c4=O)c(C)c3O2)CC1.

What is the InChIKey of (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(methylsulfamoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is AHANUZDGULBMDJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H31ClN4O6S2/c1-13-10-19(36-5)17(23(31)28-13)12-27-22(30)16-11-18(25)21-20(14(16)2)34-24(3,35-21)15-6-8-29(9-7-15)37(32,33)26-4/h10-11,15,26H,6-9,12H2,1-5H3,(H,27,30)(H,28,31)/t24-/m0/s1.

What are the key properties of (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(methylsulfamoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?

(2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(methylsulfamoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 571.12 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[1-(methylsulfamoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 166743754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).