carbon dioxide;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1-(4-ethoxyphenyl)sulfonylbenzimidazole;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

C74H71F4N9O21S6 — CID 159117423

IUPACcarbon dioxide;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1-(4-ethoxyphenyl)sulfonylbenzimidazole;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
SMILESCCOc1ccc(S(=O)(=O)n2c(S(=O)Cc3nccc(OC)c3OC)nc3cc(OC(F)F)ccc32)cc1.COc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)cc1.Cc1ccccc1S(=O)(=O)n1c(S(=O)Cc2nccc(OCC(C)(F)F)c2C)nc2ccccc21.O=C=O
InChIInChI=1S/C25H25N3O8S2.C24H23F2N3O7S2.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;1-4-35-15-5-8-17(9-6-15)38(31,32)29-20-10-7-16(36-23(25)26)13-18(20)28-24(29)37(30)14-19-22(34-3)21(33-2)11-12-27-19;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);5-13,23H,4,14H2,1-3H3;4-13H,14-15H2,1-3H3;
InChIKeyKFGMDEPLWQAXFA-UHFFFAOYSA-N
MW1690.82 g/mol
LogP11.11
Rot. Bonds29

About carbon dioxide;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1-(4-ethoxyphenyl)sulfonylbenzimidazole;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;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1-(4-ethoxyphenyl)sulfonylbenzimidazole;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 159117423) has the molecular formula C74H71F4N9O21S6 and a molecular weight of 1690.82 g/mol. Its IUPAC name is carbon dioxide;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1-(4-ethoxyphenyl)sulfonylbenzimidazole;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 Namecarbon dioxide;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1-(4-ethoxyphenyl)sulfonylbenzimidazole;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 CID159117423
Molecular FormulaC74H71F4N9O21S6
Molecular Weight1690.82 g/mol
Exact Mass1689.30
IUPAC Namecarbon dioxide;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1-(4-ethoxyphenyl)sulfonylbenzimidazole;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
SMILESCCOc1ccc(S(=O)(=O)n2c(S(=O)Cc3nccc(OC)c3OC)nc3cc(OC(F)F)ccc32)cc1.COc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)cc1.Cc1ccccc1S(=O)(=O)n1c(S(=O)Cc2nccc(OCC(C)(F)F)c2C)nc2ccccc21.O=C=O
InChIInChI=1S/C25H25N3O8S2.C24H23F2N3O7S2.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;1-4-35-15-5-8-17(9-6-15)38(31,32)29-20-10-7-16(36-23(25)26)13-18(20)28-24(29)37(30)14-19-22(34-3)21(33-2)11-12-27-19;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);5-13,23H,4,14H2,1-3H3;4-13H,14-15H2,1-3H3;
InChIKeyKFGMDEPLWQAXFA-UHFFFAOYSA-N
XLogP11.11
TPSA391.04 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds29
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001690.82
LogP ≤ 511.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Analyze carbon dioxide;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1-(4-ethoxyphenyl)sulfonylbenzimidazole;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1-(4-ethoxyphenyl)sulfonylbenzimidazole;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;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1-(4-ethoxyphenyl)sulfonylbenzimidazole;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 159117423) is carbon dioxide;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1-(4-ethoxyphenyl)sulfonylbenzimidazole;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;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1-(4-ethoxyphenyl)sulfonylbenzimidazole;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;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1-(4-ethoxyphenyl)sulfonylbenzimidazole;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 CCOc1ccc(S(=O)(=O)n2c(S(=O)Cc3nccc(OC)c3OC)nc3cc(OC(F)F)ccc32)cc1.COc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1ccc(OCC(=O)O)cc1.Cc1ccccc1S(=O)(=O)n1c(S(=O)Cc2nccc(OCC(C)(F)F)c2C)nc2ccccc21.O=C=O.
What is the InChIKey of carbon dioxide;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1-(4-ethoxyphenyl)sulfonylbenzimidazole;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 KFGMDEPLWQAXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O8S2.C24H23F2N3O7S2.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;1-4-35-15-5-8-17(9-6-15)38(31,32)29-20-10-7-16(36-23(25)26)13-18(20)28-24(29)37(30)14-19-22(34-3)21(33-2)11-12-27-19;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);5-13,23H,4,14H2,1-3H3;4-13H,14-15H2,1-3H3;.
What are the key properties of carbon dioxide;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1-(4-ethoxyphenyl)sulfonylbenzimidazole;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;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1-(4-ethoxyphenyl)sulfonylbenzimidazole;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 1690.82 g/mol, XLogP of 11.11, 29 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;5-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1-(4-ethoxyphenyl)sulfonylbenzimidazole;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 159117423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).