N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(1-hydroxycyclopropyl)-3-methylimidazol-4-yl]triazol-1-yl]-4-methylbenzamide

C29H35N7O5S — CID 21097131

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(1-hydroxycyclopropyl)-3-methylimidazol-4-yl]triazol-1-yl]-4-methylbenzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(1-hydroxycyclopropyl)-3-methylimidazol-4-yl]triazol-1-yl]-4-methylbenzamide (PubChem CID 21097131) has the molecular formula C29H35N7O5S and a molecular weight of 593.71 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(1-hydroxycyclopropyl)-3-methylimidazol-4-yl]triazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(1-hydroxycyclopropyl)-3-methylimidazol-4-yl]triazol-1-yl]-4-methylbenzamide
• PubChem CID: 21097131
• Molecular Formula: C29H35N7O5S
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.24
• IUPAC Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(1-hydroxycyclopropyl)-3-methylimidazol-4-yl]triazol-1-yl]-4-methylbenzamide
• SMILES: COc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnc(C5(O)CC5)n4C)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C29H35N7O5S/c1-17-8-9-18(12-23(17)36-16-22(32-34-36)24-15-30-27(35(24)5)29(38)10-11-29)26(37)31-20-13-19(28(2,3)4)14-21(25(20)41-6)33-42(7,39)40/h8-9,12-16,33,38H,10-11H2,1-7H3,(H,31,37)
• InChIKey: PFFMWOICDZRNLL-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 153.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(1-hydroxycyclopropyl)-3-methylimidazol-4-yl]triazol-1-yl]-4-methylbenzamide?

The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(1-hydroxycyclopropyl)-3-methylimidazol-4-yl]triazol-1-yl]-4-methylbenzamide (CID 21097131) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(1-hydroxycyclopropyl)-3-methylimidazol-4-yl]triazol-1-yl]-4-methylbenzamide.

What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(1-hydroxycyclopropyl)-3-methylimidazol-4-yl]triazol-1-yl]-4-methylbenzamide?

The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(1-hydroxycyclopropyl)-3-methylimidazol-4-yl]triazol-1-yl]-4-methylbenzamide is COc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnc(C5(O)CC5)n4C)nn3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.

What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(1-hydroxycyclopropyl)-3-methylimidazol-4-yl]triazol-1-yl]-4-methylbenzamide?

The InChIKey is PFFMWOICDZRNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O5S/c1-17-8-9-18(12-23(17)36-16-22(32-34-36)24-15-30-27(35(24)5)29(38)10-11-29)26(37)31-20-13-19(28(2,3)4)14-21(25(20)41-6)33-42(7,39)40/h8-9,12-16,33,38H,10-11H2,1-7H3,(H,31,37).

What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(1-hydroxycyclopropyl)-3-methylimidazol-4-yl]triazol-1-yl]-4-methylbenzamide?

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(1-hydroxycyclopropyl)-3-methylimidazol-4-yl]triazol-1-yl]-4-methylbenzamide has a molecular weight of 593.71 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[2-(1-hydroxycyclopropyl)-3-methylimidazol-4-yl]triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 21097131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).