dimethyl 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzene-1,3-dicarboxylate

C27H32N6O8S2 — CID 18731301

About dimethyl 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzene-1,3-dicarboxylate

dimethyl 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzene-1,3-dicarboxylate (PubChem CID 18731301) has the molecular formula C27H32N6O8S2 and a molecular weight of 632.72 g/mol. Its IUPAC name is dimethyl 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzene-1,3-dicarboxylate
• PubChem CID: 18731301
• Molecular Formula: C27H32N6O8S2
• Molecular Weight: 632.72 g/mol
• Exact Mass: 632.17
• IUPAC Name: dimethyl 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(OS(=O)Nc2ccc(C)c(OS(=O)NC(C)c3nnc4cc(C(C)(C)C)[nH]n34)c2)cc(C(=O)OC)c1
• InChI: InChI=1S/C27H32N6O8S2/c1-15-8-9-19(32-43(37)40-20-11-17(25(34)38-6)10-18(12-20)26(35)39-7)13-21(15)41-42(36)31-16(2)24-29-28-23-14-22(27(3,4)5)30-33(23)24/h8-14,16,30-32H,1-7H3
• InChIKey: AXBKUIWVQREBGT-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 175.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.72
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzene-1,3-dicarboxylate (CID 18731301) is dimethyl 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzene-1,3-dicarboxylate is COC(=O)c1cc(OS(=O)Nc2ccc(C)c(OS(=O)NC(C)c3nnc4cc(C(C)(C)C)[nH]n34)c2)cc(C(=O)OC)c1.

What is the InChIKey of dimethyl 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzene-1,3-dicarboxylate?

The InChIKey is AXBKUIWVQREBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O8S2/c1-15-8-9-19(32-43(37)40-20-11-17(25(34)38-6)10-18(12-20)26(35)39-7)13-21(15)41-42(36)31-16(2)24-29-28-23-14-22(27(3,4)5)30-33(23)24/h8-14,16,30-32H,1-7H3.

What are the key properties of dimethyl 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzene-1,3-dicarboxylate?

dimethyl 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzene-1,3-dicarboxylate has a molecular weight of 632.72 g/mol, XLogP of 3.61, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 18731301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).