N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide

C31H41N7O4S — CID 90924404

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide (PubChem CID 90924404) has the molecular formula C31H41N7O4S and a molecular weight of 607.78 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide
• PubChem CID: 90924404
• Molecular Formula: C31H41N7O4S
• Molecular Weight: 607.78 g/mol
• Exact Mass: 607.29
• IUPAC Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide
• SMILES: COc1c(NC(=O)c2ccc(C)c(N3CC(c4cnc(C(C)C)n4C4CC4)N=N3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C31H41N7O4S/c1-18(2)29-32-16-27(38(29)22-11-12-22)25-17-37(36-34-25)26-13-20(10-9-19(26)3)30(39)33-23-14-21(31(4,5)6)15-24(28(23)42-7)35-43(8,40)41/h9-10,13-16,18,22,25,35H,11-12,17H2,1-8H3,(H,33,39)
• InChIKey: TVVLIIDWQZIYBA-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 130.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.78
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide?

The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide (CID 90924404) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide.

What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide?

The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide is COc1c(NC(=O)c2ccc(C)c(N3CC(c4cnc(C(C)C)n4C4CC4)N=N3)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-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide?

The InChIKey is TVVLIIDWQZIYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O4S/c1-18(2)29-32-16-27(38(29)22-11-12-22)25-17-37(36-34-25)26-13-20(10-9-19(26)3)30(39)33-23-14-21(31(4,5)6)15-24(28(23)42-7)35-43(8,40)41/h9-10,13-16,18,22,25,35H,11-12,17H2,1-8H3,(H,33,39).

What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide?

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide has a molecular weight of 607.78 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 90924404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).