carbon dioxide;2-[4-[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;2-[[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-(2-methylphenyl)sulfonylbenzimidazole;2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid

C74H69F4N9O23S6 — CID 158898493

About carbon dioxide;2-[4-[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;2-[[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-(2-methylphenyl)sulfonylbenzimidazole;2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid

carbon dioxide;2-[4-[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;2-[[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-(2-methylphenyl)sulfonylbenzimidazole;2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid (PubChem CID 158898493) has the molecular formula C74H69F4N9O23S6 and a molecular weight of 1720.80 g/mol. Its IUPAC name is carbon dioxide;2-[4-[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;2-[[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-(2-methylphenyl)sulfonylbenzimidazole;2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid.

Molecular Properties

• Compound Name: carbon dioxide;2-[4-[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;2-[[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-(2-methylphenyl)sulfonylbenzimidazole;2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid
• PubChem CID: 158898493
• Molecular Formula: C74H69F4N9O23S6
• Molecular Weight: 1720.80 g/mol
• Exact Mass: 1719.28
• IUPAC Name: carbon dioxide;2-[4-[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;2-[[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-(2-methylphenyl)sulfonylbenzimidazole;2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid
• SMILES: COc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)cc1.COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3n2S(=O)(=O)c2ccc(OCC(=O)O)cc2)c1OC.Cc1ccccc1S(=O)(=O)n1c(S(=O)Cc2nccc(OCC(C)(F)F)c2C)nc2ccccc21.O=C=O
• InChI: InChI=1S/C25H25N3O8S2.C24H21F2N3O9S2.C24H23F2N3O4S2.CO2/c1-15-12-26-21(16(2)24(15)35-4)14-37(31)25-27-20-11-18(34-3)7-10-22(20)28(25)38(32,33)19-8-5-17(6-9-19)36-13-23(29)30;1-35-20-9-10-27-18(22(20)36-2)13-39(32)24-28-17-11-15(38-23(25)26)5-8-19(17)29(24)40(33,34)16-6-3-14(4-7-16)37-12-21(30)31;1-16-8-4-7-11-22(16)35(31,32)29-20-10-6-5-9-18(20)28-23(29)34(30)14-19-17(2)21(12-13-27-19)33-15-24(3,25)26;2-1-3/h5-12H,13-14H2,1-4H3,(H,29,30);3-11,23H,12-13H2,1-2H3,(H,30,31);4-13H,14-15H2,1-3H3
• InChIKey: JFDAMJFXONCQKO-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 428.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1720.80
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-[4-[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;2-[[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-(2-methylphenyl)sulfonylbenzimidazole;2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid?

The IUPAC name of carbon dioxide;2-[4-[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;2-[[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-(2-methylphenyl)sulfonylbenzimidazole;2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid (CID 158898493) is carbon dioxide;2-[4-[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;2-[[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-(2-methylphenyl)sulfonylbenzimidazole;2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid.

What is the SMILES notation for carbon dioxide;2-[4-[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;2-[[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-(2-methylphenyl)sulfonylbenzimidazole;2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid?

The canonical SMILES for carbon dioxide;2-[4-[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;2-[[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-(2-methylphenyl)sulfonylbenzimidazole;2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid is COc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)cc1.COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3n2S(=O)(=O)c2ccc(OCC(=O)O)cc2)c1OC.Cc1ccccc1S(=O)(=O)n1c(S(=O)Cc2nccc(OCC(C)(F)F)c2C)nc2ccccc21.O=C=O.

What is the InChIKey of carbon dioxide;2-[4-[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;2-[[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-(2-methylphenyl)sulfonylbenzimidazole;2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid?

The InChIKey is JFDAMJFXONCQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O8S2.C24H21F2N3O9S2.C24H23F2N3O4S2.CO2/c1-15-12-26-21(16(2)24(15)35-4)14-37(31)25-27-20-11-18(34-3)7-10-22(20)28(25)38(32,33)19-8-5-17(6-9-19)36-13-23(29)30;1-35-20-9-10-27-18(22(20)36-2)13-39(32)24-28-17-11-15(38-23(25)26)5-8-19(17)29(24)40(33,34)16-6-3-14(4-7-16)37-12-21(30)31;1-16-8-4-7-11-22(16)35(31,32)29-20-10-6-5-9-18(20)28-23(29)34(30)14-19-17(2)21(12-13-27-19)33-15-24(3,25)26;2-1-3/h5-12H,13-14H2,1-4H3,(H,29,30);3-11,23H,12-13H2,1-2H3,(H,30,31);4-13H,14-15H2,1-3H3;.

What are the key properties of carbon dioxide;2-[4-[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;2-[[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-(2-methylphenyl)sulfonylbenzimidazole;2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid?

carbon dioxide;2-[4-[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;2-[[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-(2-methylphenyl)sulfonylbenzimidazole;2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid has a molecular weight of 1720.80 g/mol, XLogP of 10.18, 30 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;2-[4-[5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid;2-[[4-(2,2-difluoropropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]-1-(2-methylphenyl)sulfonylbenzimidazole;2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid is sourced from PubChem (CID 158898493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).