4-(3,3-dimethylbutanoyl)-2-[2-[4-(methanesulfonamido)phenyl]ethyl]-6-(2-oxo-1H-pyridin-3-yl)benzamide

C27H31N3O5S — CID 67070351

About 4-(3,3-dimethylbutanoyl)-2-[2-[4-(methanesulfonamido)phenyl]ethyl]-6-(2-oxo-1H-pyridin-3-yl)benzamide

4-(3,3-dimethylbutanoyl)-2-[2-[4-(methanesulfonamido)phenyl]ethyl]-6-(2-oxo-1H-pyridin-3-yl)benzamide (PubChem CID 67070351) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is 4-(3,3-dimethylbutanoyl)-2-[2-[4-(methanesulfonamido)phenyl]ethyl]-6-(2-oxo-1H-pyridin-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-(3,3-dimethylbutanoyl)-2-[2-[4-(methanesulfonamido)phenyl]ethyl]-6-(2-oxo-1H-pyridin-3-yl)benzamide
• PubChem CID: 67070351
• Molecular Formula: C27H31N3O5S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.20
• IUPAC Name: 4-(3,3-dimethylbutanoyl)-2-[2-[4-(methanesulfonamido)phenyl]ethyl]-6-(2-oxo-1H-pyridin-3-yl)benzamide
• SMILES: CC(C)(C)CC(=O)c1cc(CCc2ccc(NS(C)(=O)=O)cc2)c(C(N)=O)c(-c2ccc[nH]c2=O)c1
• InChI: InChI=1S/C27H31N3O5S/c1-27(2,3)16-23(31)19-14-18(10-7-17-8-11-20(12-9-17)30-36(4,34)35)24(25(28)32)22(15-19)21-6-5-13-29-26(21)33/h5-6,8-9,11-15,30H,7,10,16H2,1-4H3,(H2,28,32)(H,29,33)
• InChIKey: PLPPPUSCQQEGBO-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 139.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutanoyl)-2-[2-[4-(methanesulfonamido)phenyl]ethyl]-6-(2-oxo-1H-pyridin-3-yl)benzamide?

The IUPAC name of 4-(3,3-dimethylbutanoyl)-2-[2-[4-(methanesulfonamido)phenyl]ethyl]-6-(2-oxo-1H-pyridin-3-yl)benzamide (CID 67070351) is 4-(3,3-dimethylbutanoyl)-2-[2-[4-(methanesulfonamido)phenyl]ethyl]-6-(2-oxo-1H-pyridin-3-yl)benzamide.

What is the SMILES notation for 4-(3,3-dimethylbutanoyl)-2-[2-[4-(methanesulfonamido)phenyl]ethyl]-6-(2-oxo-1H-pyridin-3-yl)benzamide?

The canonical SMILES for 4-(3,3-dimethylbutanoyl)-2-[2-[4-(methanesulfonamido)phenyl]ethyl]-6-(2-oxo-1H-pyridin-3-yl)benzamide is CC(C)(C)CC(=O)c1cc(CCc2ccc(NS(C)(=O)=O)cc2)c(C(N)=O)c(-c2ccc[nH]c2=O)c1.

What is the InChIKey of 4-(3,3-dimethylbutanoyl)-2-[2-[4-(methanesulfonamido)phenyl]ethyl]-6-(2-oxo-1H-pyridin-3-yl)benzamide?

The InChIKey is PLPPPUSCQQEGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-27(2,3)16-23(31)19-14-18(10-7-17-8-11-20(12-9-17)30-36(4,34)35)24(25(28)32)22(15-19)21-6-5-13-29-26(21)33/h5-6,8-9,11-15,30H,7,10,16H2,1-4H3,(H2,28,32)(H,29,33).

What are the key properties of 4-(3,3-dimethylbutanoyl)-2-[2-[4-(methanesulfonamido)phenyl]ethyl]-6-(2-oxo-1H-pyridin-3-yl)benzamide?

4-(3,3-dimethylbutanoyl)-2-[2-[4-(methanesulfonamido)phenyl]ethyl]-6-(2-oxo-1H-pyridin-3-yl)benzamide has a molecular weight of 509.63 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,3-dimethylbutanoyl)-2-[2-[4-(methanesulfonamido)phenyl]ethyl]-6-(2-oxo-1H-pyridin-3-yl)benzamide is sourced from PubChem (CID 67070351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).