N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-methylbenzenesulfonamide;4-chloro-N-[5-chloro-2-(6-fluoro-2-oxo-3H-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-3-methylbenzenesulfonamide;bis(4-chloro-N-[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-methylbenzenesulfonamide);6-fluoro-7-methoxy-3H-1,3-benzoxazol-2-one;hydrochloride

C86H68BrCl9F4N12O23S4 — CID 159312502

About N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-methylbenzenesulfonamide;4-chloro-N-[5-chloro-2-(6-fluoro-2-oxo-3H-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-3-methylbenzenesulfonamide;bis(4-chloro-N-[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-methylbenzenesulfonamide);6-fluoro-7-methoxy-3H-1,3-benzoxazol-2-one;hydrochloride

N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-methylbenzenesulfonamide;4-chloro-N-[5-chloro-2-(6-fluoro-2-oxo-3H-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-3-methylbenzenesulfonamide;bis(4-chloro-N-[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-methylbenzenesulfonamide);6-fluoro-7-methoxy-3H-1,3-benzoxazol-2-one;hydrochloride (PubChem CID 159312502) has the molecular formula C86H68BrCl9F4N12O23S4 and a molecular weight of 2240.79 g/mol. Its IUPAC name is N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-methylbenzenesulfonamide;4-chloro-N-[5-chloro-2-(6-fluoro-2-oxo-3H-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-3-methylbenzenesulfonamide;bis(4-chloro-N-[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-methylbenzenesulfonamide);6-fluoro-7-methoxy-3H-1,3-benzoxazol-2-one;hydrochloride.

Molecular Properties

• Compound Name: N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-methylbenzenesulfonamide;4-chloro-N-[5-chloro-2-(6-fluoro-2-oxo-3H-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-3-methylbenzenesulfonamide;bis(4-chloro-N-[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-methylbenzenesulfonamide);6-fluoro-7-methoxy-3H-1,3-benzoxazol-2-one;hydrochloride
• PubChem CID: 159312502
• Molecular Formula: C86H68BrCl9F4N12O23S4
• Molecular Weight: 2240.79 g/mol
• Exact Mass: 2233.97
• IUPAC Name: N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-methylbenzenesulfonamide;4-chloro-N-[5-chloro-2-(6-fluoro-2-oxo-3H-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-3-methylbenzenesulfonamide;bis(4-chloro-N-[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-methylbenzenesulfonamide);6-fluoro-7-methoxy-3H-1,3-benzoxazol-2-one;hydrochloride
• SMILES: COCN(c1cc(Cl)cnc1Br)S(=O)(=O)c1ccc(Cl)c(C)c1.COCN(c1cc(Cl)cnc1C(O)c1c(F)ccc2[nH]c(=O)oc12)S(=O)(=O)c1ccc(Cl)c(C)c1.COCN(c1cc(Cl)cnc1C(O)c1c(F)ccc2[nH]c(=O)oc12)S(=O)(=O)c1ccc(Cl)c(C)c1.COc1c(F)ccc2[nH]c(=O)oc12.Cc1cc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2c(F)ccc3[nH]c(=O)oc23)ccc1Cl.Cl
• InChI: InChI=1S/2C22H18Cl2FN3O6S.C20H12Cl2FN3O5S.C14H13BrCl2N2O3S.C8H6FNO3.ClH/c2*1-11-7-13(3-4-14(11)24)35(31,32)28(10-33-2)17-8-12(23)9-26-19(17)20(29)18-15(25)5-6-16-21(18)34-22(30)27-16;1-9-6-11(2-3-12(9)22)32(29,30)26-15-7-10(21)8-24-17(15)18(27)16-13(23)4-5-14-19(16)31-20(28)25-14;1-9-5-11(3-4-12(9)17)23(20,21)19(8-22-2)13-6-10(16)7-18-14(13)15;1-12-6-4(9)2-3-5-7(6)13-8(11)10-5;/h2*3-9,20,29H,10H2,1-2H3,(H,27,30);2-8,26H,1H3,(H,25,28);3-7H,8H2,1-2H3;2-3H,1H3,(H,10,11);1H
• InChIKey: PBQNLTAZVMTJGN-UHFFFAOYSA-N
• XLogP: 18.55
• TPSA: 488.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2240.79
LogP ≤ 5	18.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-methylbenzenesulfonamide;4-chloro-N-[5-chloro-2-(6-fluoro-2-oxo-3H-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-3-methylbenzenesulfonamide;bis(4-chloro-N-[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-methylbenzenesulfonamide);6-fluoro-7-methoxy-3H-1,3-benzoxazol-2-one;hydrochloride?

The IUPAC name of N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-methylbenzenesulfonamide;4-chloro-N-[5-chloro-2-(6-fluoro-2-oxo-3H-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-3-methylbenzenesulfonamide;bis(4-chloro-N-[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-methylbenzenesulfonamide);6-fluoro-7-methoxy-3H-1,3-benzoxazol-2-one;hydrochloride (CID 159312502) is N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-methylbenzenesulfonamide;4-chloro-N-[5-chloro-2-(6-fluoro-2-oxo-3H-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-3-methylbenzenesulfonamide;bis(4-chloro-N-[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-methylbenzenesulfonamide);6-fluoro-7-methoxy-3H-1,3-benzoxazol-2-one;hydrochloride.

What is the SMILES notation for N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-methylbenzenesulfonamide;4-chloro-N-[5-chloro-2-(6-fluoro-2-oxo-3H-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-3-methylbenzenesulfonamide;bis(4-chloro-N-[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-methylbenzenesulfonamide);6-fluoro-7-methoxy-3H-1,3-benzoxazol-2-one;hydrochloride?

The canonical SMILES for N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-methylbenzenesulfonamide;4-chloro-N-[5-chloro-2-(6-fluoro-2-oxo-3H-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-3-methylbenzenesulfonamide;bis(4-chloro-N-[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-methylbenzenesulfonamide);6-fluoro-7-methoxy-3H-1,3-benzoxazol-2-one;hydrochloride is COCN(c1cc(Cl)cnc1Br)S(=O)(=O)c1ccc(Cl)c(C)c1.COCN(c1cc(Cl)cnc1C(O)c1c(F)ccc2[nH]c(=O)oc12)S(=O)(=O)c1ccc(Cl)c(C)c1.COCN(c1cc(Cl)cnc1C(O)c1c(F)ccc2[nH]c(=O)oc12)S(=O)(=O)c1ccc(Cl)c(C)c1.COc1c(F)ccc2[nH]c(=O)oc12.Cc1cc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2c(F)ccc3[nH]c(=O)oc23)ccc1Cl.Cl.

What is the InChIKey of N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-methylbenzenesulfonamide;4-chloro-N-[5-chloro-2-(6-fluoro-2-oxo-3H-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-3-methylbenzenesulfonamide;bis(4-chloro-N-[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-methylbenzenesulfonamide);6-fluoro-7-methoxy-3H-1,3-benzoxazol-2-one;hydrochloride?

The InChIKey is PBQNLTAZVMTJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H18Cl2FN3O6S.C20H12Cl2FN3O5S.C14H13BrCl2N2O3S.C8H6FNO3.ClH/c2*1-11-7-13(3-4-14(11)24)35(31,32)28(10-33-2)17-8-12(23)9-26-19(17)20(29)18-15(25)5-6-16-21(18)34-22(30)27-16;1-9-6-11(2-3-12(9)22)32(29,30)26-15-7-10(21)8-24-17(15)18(27)16-13(23)4-5-14-19(16)31-20(28)25-14;1-9-5-11(3-4-12(9)17)23(20,21)19(8-22-2)13-6-10(16)7-18-14(13)15;1-12-6-4(9)2-3-5-7(6)13-8(11)10-5;/h2*3-9,20,29H,10H2,1-2H3,(H,27,30);2-8,26H,1H3,(H,25,28);3-7H,8H2,1-2H3;2-3H,1H3,(H,10,11);1H.

What are the key properties of N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-methylbenzenesulfonamide;4-chloro-N-[5-chloro-2-(6-fluoro-2-oxo-3H-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-3-methylbenzenesulfonamide;bis(4-chloro-N-[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-methylbenzenesulfonamide);6-fluoro-7-methoxy-3H-1,3-benzoxazol-2-one;hydrochloride?

N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-methylbenzenesulfonamide;4-chloro-N-[5-chloro-2-(6-fluoro-2-oxo-3H-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-3-methylbenzenesulfonamide;bis(4-chloro-N-[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-methylbenzenesulfonamide);6-fluoro-7-methoxy-3H-1,3-benzoxazol-2-one;hydrochloride has a molecular weight of 2240.79 g/mol, XLogP of 18.55, 25 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-5-chloro-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-methylbenzenesulfonamide;4-chloro-N-[5-chloro-2-(6-fluoro-2-oxo-3H-1,3-benzoxazole-7-carbonyl)-3-pyridinyl]-3-methylbenzenesulfonamide;bis(4-chloro-N-[5-chloro-2-[(6-fluoro-2-oxo-3H-1,3-benzoxazol-7-yl)-hydroxymethyl]-3-pyridinyl]-N-(methoxymethyl)-3-methylbenzenesulfonamide);6-fluoro-7-methoxy-3H-1,3-benzoxazol-2-one;hydrochloride is sourced from PubChem (CID 159312502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).