N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-[3-methyl-2-(2-phenylpropan-2-yl)-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]benzamide

C35H45N7O4S — CID 71194987

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-[3-methyl-2-(2-phenylpropan-2-yl)-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]benzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-[3-methyl-2-(2-phenylpropan-2-yl)-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]benzamide (PubChem CID 71194987) has the molecular formula C35H45N7O4S and a molecular weight of 659.86 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-[3-methyl-2-(2-phenylpropan-2-yl)-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-[3-methyl-2-(2-phenylpropan-2-yl)-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]benzamide
• PubChem CID: 71194987
• Molecular Formula: C35H45N7O4S
• Molecular Weight: 659.86 g/mol
• Exact Mass: 659.33
• IUPAC Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-[3-methyl-2-(2-phenylpropan-2-yl)-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]benzamide
• SMILES: COc1c(NC(=O)c2ccc(C)c(N3C=C(C4CN=C(C(C)(C)c5ccccc5)N4C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C35H45N7O4S/c1-22-15-16-23(32(43)37-26-18-25(34(2,3)4)19-27(31(26)46-8)39-47(9,44)45)17-29(22)42-21-28(38-40-42)30-20-36-33(41(30)7)35(5,6)24-13-11-10-12-14-24/h10-19,21,30,38-40H,20H2,1-9H3,(H,37,43)
• InChIKey: AOFOLGGCQUMAAA-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 127.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.86
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-[3-methyl-2-(2-phenylpropan-2-yl)-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]benzamide?

The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-[3-methyl-2-(2-phenylpropan-2-yl)-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]benzamide (CID 71194987) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-[3-methyl-2-(2-phenylpropan-2-yl)-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]benzamide.

What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-[3-methyl-2-(2-phenylpropan-2-yl)-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]benzamide?

The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-[3-methyl-2-(2-phenylpropan-2-yl)-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]benzamide is COc1c(NC(=O)c2ccc(C)c(N3C=C(C4CN=C(C(C)(C)c5ccccc5)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]-4-methyl-3-[5-[3-methyl-2-(2-phenylpropan-2-yl)-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]benzamide?

The InChIKey is AOFOLGGCQUMAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N7O4S/c1-22-15-16-23(32(43)37-26-18-25(34(2,3)4)19-27(31(26)46-8)39-47(9,44)45)17-29(22)42-21-28(38-40-42)30-20-36-33(41(30)7)35(5,6)24-13-11-10-12-14-24/h10-19,21,30,38-40H,20H2,1-9H3,(H,37,43).

What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-[3-methyl-2-(2-phenylpropan-2-yl)-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]benzamide?

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-[3-methyl-2-(2-phenylpropan-2-yl)-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]benzamide has a molecular weight of 659.86 g/mol, XLogP of 5.29, 9 rotatable bonds, 4 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]-4-methyl-3-[5-[3-methyl-2-(2-phenylpropan-2-yl)-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]benzamide is sourced from PubChem (CID 71194987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).