sodium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(1S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;hydride;oxolane;sulfane;tributyl(pyridazin-3-yl)stannane

C101H114Br3Cl4F8N16NaO17S5Sn — CID 159943128

About sodium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(1S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;hydride;oxolane;sulfane;tributyl(pyridazin-3-yl)stannane

sodium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(1S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;hydride;oxolane;sulfane;tributyl(pyridazin-3-yl)stannane (PubChem CID 159943128) has the molecular formula C101H114Br3Cl4F8N16NaO17S5Sn and a molecular weight of 2659.66 g/mol. Its IUPAC name is sodium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(1S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;hydride;oxolane;sulfane;tributyl(pyridazin-3-yl)stannane.

Molecular Properties

• Compound Name: sodium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(1S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;hydride;oxolane;sulfane;tributyl(pyridazin-3-yl)stannane
• PubChem CID: 159943128
• Molecular Formula: C101H114Br3Cl4F8N16NaO17S5Sn
• Molecular Weight: 2659.66 g/mol
• Exact Mass: 2654.22
• IUPAC Name: sodium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(1S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;hydride;oxolane;sulfane;tributyl(pyridazin-3-yl)stannane
• SMILES: C1CCOC1.CCCC[Sn](CCCC)(CCCC)c1cccnn1.CSc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(Br)c2n1[C@H](CO)CCO.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cccnn2)c2c(c1)nc1n2[C@H](CO)CCO1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2[C@@H](CCO)CO1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2[C@H](CO)CCO1.S.S.S.S.[H-].[Na+]
• InChI: InChI=1S/C23H18ClF2N5O4.C20H19BrClF2N3O4S.2C19H15BrClF2N3O4.C4H3N2.C4H8O.3C4H9.Na.4H2S.Sn.H/c24-23(25,26)35-16-5-3-14(4-6-16)28-21(33)13-10-17(18-2-1-8-27-30-18)20-19(11-13)29-22-31(20)15(12-32)7-9-34-22;1-32-19-26-16-9-11(8-15(21)17(16)27(19)13(10-29)6-7-28)18(30)25-12-2-4-14(5-3-12)31-20(22,23)24;20-14-7-10(8-15-16(14)26-12(9-27)5-6-29-18(26)25-15)17(28)24-11-1-3-13(4-2-11)30-19(21,22)23;20-14-7-10(8-15-16(14)26-12(5-6-27)9-29-18(26)25-15)17(28)24-11-1-3-13(4-2-11)30-19(21,22)23;1-2-4-6-5-3-1;1-2-4-5-3-1;3*1-3-4-2;;;;;;;/h1-6,8,10-11,15,32H,7,9,12H2,(H,28,33);2-5,8-9,13,28-29H,6-7,10H2,1H3,(H,25,30);2*1-4,7-8,12,27H,5-6,9H2,(H,24,28);1-3H;1-4H2;3*1,3-4H2,2H3;;4*1H2;;/q;;;;;;;;;+1;;;;;;-1/t15-;13-;2*12-;;;;;;;;;;;;/m0000............/s1
• InChIKey: WPDHXBOFKUQLQG-OIHIBTEXSA-N
• XLogP: 21.05
• TPSA: 414.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 36
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2659.66
LogP ≤ 5	21.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(1S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;hydride;oxolane;sulfane;tributyl(pyridazin-3-yl)stannane?

The IUPAC name of sodium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(1S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;hydride;oxolane;sulfane;tributyl(pyridazin-3-yl)stannane (CID 159943128) is sodium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(1S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;hydride;oxolane;sulfane;tributyl(pyridazin-3-yl)stannane.

What is the SMILES notation for sodium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(1S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;hydride;oxolane;sulfane;tributyl(pyridazin-3-yl)stannane?

The canonical SMILES for sodium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(1S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;hydride;oxolane;sulfane;tributyl(pyridazin-3-yl)stannane is C1CCOC1.CCCC[Sn](CCCC)(CCCC)c1cccnn1.CSc1nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(Br)c2n1[C@H](CO)CCO.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cccnn2)c2c(c1)nc1n2[C@H](CO)CCO1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2[C@@H](CCO)CO1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2[C@H](CO)CCO1.S.S.S.S.[H-].[Na+].

What is the InChIKey of sodium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(1S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;hydride;oxolane;sulfane;tributyl(pyridazin-3-yl)stannane?

The InChIKey is WPDHXBOFKUQLQG-OIHIBTEXSA-N. The full InChI is InChI=1S/C23H18ClF2N5O4.C20H19BrClF2N3O4S.2C19H15BrClF2N3O4.C4H3N2.C4H8O.3C4H9.Na.4H2S.Sn.H/c24-23(25,26)35-16-5-3-14(4-6-16)28-21(33)13-10-17(18-2-1-8-27-30-18)20-19(11-13)29-22-31(20)15(12-32)7-9-34-22;1-32-19-26-16-9-11(8-15(21)17(16)27(19)13(10-29)6-7-28)18(30)25-12-2-4-14(5-3-12)31-20(22,23)24;20-14-7-10(8-15-16(14)26-12(9-27)5-6-29-18(26)25-15)17(28)24-11-1-3-13(4-2-11)30-19(21,22)23;20-14-7-10(8-15-16(14)26-12(5-6-27)9-29-18(26)25-15)17(28)24-11-1-3-13(4-2-11)30-19(21,22)23;1-2-4-6-5-3-1;1-2-4-5-3-1;3*1-3-4-2;;;;;;;/h1-6,8,10-11,15,32H,7,9,12H2,(H,28,33);2-5,8-9,13,28-29H,6-7,10H2,1H3,(H,25,30);2*1-4,7-8,12,27H,5-6,9H2,(H,24,28);1-3H;1-4H2;3*1,3-4H2,2H3;;4*1H2;;/q;;;;;;;;;+1;;;;;;-1/t15-;13-;2*12-;;;;;;;;;;;;/m0000............/s1.

What are the key properties of sodium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(1S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;hydride;oxolane;sulfane;tributyl(pyridazin-3-yl)stannane?

sodium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(1S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;hydride;oxolane;sulfane;tributyl(pyridazin-3-yl)stannane has a molecular weight of 2659.66 g/mol, XLogP of 21.05, 36 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;7-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2S)-1,4-dihydroxybutan-2-yl]-2-methylsulfanylbenzimidazole-5-carboxamide;(1S)-8-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-1-(2-hydroxyethyl)-1,2-dihydro-[1,3]oxazolo[3,2-a]benzimidazole-6-carboxamide;(4S)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;(4S)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-pyridazin-3-yl-3,4-dihydro-2H-[1,3]oxazino[3,2-a]benzimidazole-8-carboxamide;hydride;oxolane;sulfane;tributyl(pyridazin-3-yl)stannane is sourced from PubChem (CID 159943128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).