methyl 4-[[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-yl]sulfonyl]benzoate

C31H26F3N3O7S — CID 153306406

About methyl 4-[[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-yl]sulfonyl]benzoate

methyl 4-[[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-yl]sulfonyl]benzoate (PubChem CID 153306406) has the molecular formula C31H26F3N3O7S and a molecular weight of 641.62 g/mol. Its IUPAC name is methyl 4-[[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-yl]sulfonyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-yl]sulfonyl]benzoate
• PubChem CID: 153306406
• Molecular Formula: C31H26F3N3O7S
• Molecular Weight: 641.62 g/mol
• Exact Mass: 641.14
• IUPAC Name: methyl 4-[[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-yl]sulfonyl]benzoate
• SMILES: COC(=O)c1ccc(S(=O)(=O)C2CCc3c(c(C(F)(F)F)nn3-c3cccc(C(=O)N(C)c4ccc5c(c4)OCO5)c3)C2)cc1
• InChI: InChI=1S/C31H26F3N3O7S/c1-36(20-8-13-26-27(15-20)44-17-43-26)29(38)19-4-3-5-21(14-19)37-25-12-11-23(16-24(25)28(35-37)31(32,33)34)45(40,41)22-9-6-18(7-10-22)30(39)42-2/h3-10,13-15,23H,11-12,16-17H2,1-2H3
• InChIKey: WAPQDALWPUZBAO-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 117.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.62
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-yl]sulfonyl]benzoate?

The IUPAC name of methyl 4-[[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-yl]sulfonyl]benzoate (CID 153306406) is methyl 4-[[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-yl]sulfonyl]benzoate.

What is the SMILES notation for methyl 4-[[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-yl]sulfonyl]benzoate?

The canonical SMILES for methyl 4-[[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-yl]sulfonyl]benzoate is COC(=O)c1ccc(S(=O)(=O)C2CCc3c(c(C(F)(F)F)nn3-c3cccc(C(=O)N(C)c4ccc5c(c4)OCO5)c3)C2)cc1.

What is the InChIKey of methyl 4-[[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-yl]sulfonyl]benzoate?

The InChIKey is WAPQDALWPUZBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O7S/c1-36(20-8-13-26-27(15-20)44-17-43-26)29(38)19-4-3-5-21(14-19)37-25-12-11-23(16-24(25)28(35-37)31(32,33)34)45(40,41)22-9-6-18(7-10-22)30(39)42-2/h3-10,13-15,23H,11-12,16-17H2,1-2H3.

What are the key properties of methyl 4-[[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-yl]sulfonyl]benzoate?

methyl 4-[[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-yl]sulfonyl]benzoate has a molecular weight of 641.62 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[1-[3-[1,3-benzodioxol-5-yl(methyl)carbamoyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-yl]sulfonyl]benzoate is sourced from PubChem (CID 153306406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).