bis(butane-1-sulfonic acid);tris(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide);bis(sulfur trioxide)

C95H89F9N18O15S4 — CID 157411634

About bis(butane-1-sulfonic acid);tris(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide);bis(sulfur trioxide)

bis(butane-1-sulfonic acid);tris(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide);bis(sulfur trioxide) (PubChem CID 157411634) has the molecular formula C95H89F9N18O15S4 and a molecular weight of 2022.12 g/mol. Its IUPAC name is bis(butane-1-sulfonic acid);tris(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide);bis(sulfur trioxide).

Molecular Properties

• Compound Name: bis(butane-1-sulfonic acid);tris(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide);bis(sulfur trioxide)
• PubChem CID: 157411634
• Molecular Formula: C95H89F9N18O15S4
• Molecular Weight: 2022.12 g/mol
• Exact Mass: 2020.55
• IUPAC Name: bis(butane-1-sulfonic acid);tris(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide);bis(sulfur trioxide)
• SMILES: CCCCS(=O)(=O)O.CCCCS(=O)(=O)O.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/3C29H23F3N6O.2C4H10O3S.2O3S/c3*1-18-5-6-20(10-22(18)11-27-34-9-7-26(37-27)21-4-3-8-33-15-21)28(39)36-24-12-23(29(30,31)32)13-25(14-24)38-16-19(2)35-17-38;2*1-2-3-4-8(5,6)7;2*1-4(2)3/h3*3-10,12-17H,11H2,1-2H3,(H,36,39);2*2-4H2,1H3,(H,5,6,7)
• InChIKey: BOIWIDNXMKXTTA-UHFFFAOYSA-N
• XLogP: 17.95
• TPSA: 467.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2022.12
LogP ≤ 5	17.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(butane-1-sulfonic acid);tris(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide);bis(sulfur trioxide)?

The IUPAC name of bis(butane-1-sulfonic acid);tris(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide);bis(sulfur trioxide) (CID 157411634) is bis(butane-1-sulfonic acid);tris(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide);bis(sulfur trioxide).

What is the SMILES notation for bis(butane-1-sulfonic acid);tris(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide);bis(sulfur trioxide)?

The canonical SMILES for bis(butane-1-sulfonic acid);tris(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide);bis(sulfur trioxide) is CCCCS(=O)(=O)O.CCCCS(=O)(=O)O.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of bis(butane-1-sulfonic acid);tris(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide);bis(sulfur trioxide)?

The InChIKey is BOIWIDNXMKXTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C29H23F3N6O.2C4H10O3S.2O3S/c3*1-18-5-6-20(10-22(18)11-27-34-9-7-26(37-27)21-4-3-8-33-15-21)28(39)36-24-12-23(29(30,31)32)13-25(14-24)38-16-19(2)35-17-38;2*1-2-3-4-8(5,6)7;2*1-4(2)3/h3*3-10,12-17H,11H2,1-2H3,(H,36,39);2*2-4H2,1H3,(H,5,6,7);;.

What are the key properties of bis(butane-1-sulfonic acid);tris(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide);bis(sulfur trioxide)?

bis(butane-1-sulfonic acid);tris(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide);bis(sulfur trioxide) has a molecular weight of 2022.12 g/mol, XLogP of 17.95, 24 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(butane-1-sulfonic acid);tris(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide);bis(sulfur trioxide) is sourced from PubChem (CID 157411634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).