1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide

C29H41N7O5S — CID 10326232

About 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide

1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide (PubChem CID 10326232) has the molecular formula C29H41N7O5S and a molecular weight of 599.76 g/mol. Its IUPAC name is 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide
• PubChem CID: 10326232
• Molecular Formula: C29H41N7O5S
• Molecular Weight: 599.76 g/mol
• Exact Mass: 599.29
• IUPAC Name: 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide
• SMILES: COc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)NCC(C)(C)N(C)C)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C29H41N7O5S/c1-18-11-12-19(13-24(18)36-16-23(32-34-36)27(38)30-17-29(5,6)35(7)8)26(37)31-21-14-20(28(2,3)4)15-22(25(21)41-9)33-42(10,39)40/h11-16,33H,17H2,1-10H3,(H,30,38)(H,31,37)
• InChIKey: FXKFUQGISSNGPZ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 147.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.76
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide?

The IUPAC name of 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide (CID 10326232) is 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide?

The canonical SMILES for 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide is COc1c(NC(=O)c2ccc(C)c(-n3cc(C(=O)NCC(C)(C)N(C)C)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.

What is the InChIKey of 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide?

The InChIKey is FXKFUQGISSNGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O5S/c1-18-11-12-19(13-24(18)36-16-23(32-34-36)27(38)30-17-29(5,6)35(7)8)26(37)31-21-14-20(28(2,3)4)15-22(25(21)41-9)33-42(10,39)40/h11-16,33H,17H2,1-10H3,(H,30,38)(H,31,37).

What are the key properties of 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide?

1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide has a molecular weight of 599.76 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-[2-(dimethylamino)-2-methylpropyl]triazole-4-carboxamide is sourced from PubChem (CID 10326232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).