N-[[3-[(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-1-benzothiophen-7-yl]methyl]methanesulfonamide

C24H34N2O6S2 — CID 54729719

About N-[[3-[(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-1-benzothiophen-7-yl]methyl]methanesulfonamide

N-[[3-[(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-1-benzothiophen-7-yl]methyl]methanesulfonamide (PubChem CID 54729719) has the molecular formula C24H34N2O6S2 and a molecular weight of 510.68 g/mol. Its IUPAC name is N-[[3-[(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-1-benzothiophen-7-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-1-benzothiophen-7-yl]methyl]methanesulfonamide
• PubChem CID: 54729719
• Molecular Formula: C24H34N2O6S2
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.19
• IUPAC Name: N-[[3-[(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-1-benzothiophen-7-yl]methyl]methanesulfonamide
• SMILES: CC(C)(C)CCN1C(=O)C(C2=CS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)=C(O)[C@@H]1C(C)(C)C
• InChI: InChI=1S/C24H34N2O6S2/c1-23(2,3)11-12-26-21(24(4,5)6)19(27)18(22(26)28)17-14-34(31,32)20-15(9-8-10-16(17)20)13-25-33(7,29)30/h8-10,14,21,25,27H,11-13H2,1-7H3/t21-/m1/s1
• InChIKey: QJSZWBNSECCEMJ-OAQYLSRUSA-N
• XLogP: 3.37
• TPSA: 120.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-1-benzothiophen-7-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[3-[(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-1-benzothiophen-7-yl]methyl]methanesulfonamide (CID 54729719) is N-[[3-[(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-1-benzothiophen-7-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[3-[(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-1-benzothiophen-7-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[3-[(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-1-benzothiophen-7-yl]methyl]methanesulfonamide is CC(C)(C)CCN1C(=O)C(C2=CS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)=C(O)[C@@H]1C(C)(C)C.

What is the InChIKey of N-[[3-[(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-1-benzothiophen-7-yl]methyl]methanesulfonamide?

The InChIKey is QJSZWBNSECCEMJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H34N2O6S2/c1-23(2,3)11-12-26-21(24(4,5)6)19(27)18(22(26)28)17-14-34(31,32)20-15(9-8-10-16(17)20)13-25-33(7,29)30/h8-10,14,21,25,27H,11-13H2,1-7H3/t21-/m1/s1.

What are the key properties of N-[[3-[(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-1-benzothiophen-7-yl]methyl]methanesulfonamide?

N-[[3-[(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-1-benzothiophen-7-yl]methyl]methanesulfonamide has a molecular weight of 510.68 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-1-benzothiophen-7-yl]methyl]methanesulfonamide is sourced from PubChem (CID 54729719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).