3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide;carbon dioxide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;methyl 2,2-dichloro-2-methoxyacetate

C55H52Cl2F4N6O15S2 — CID 159918246

IUPAC3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide;carbon dioxide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;methyl 2,2-dichloro-2-methoxyacetate
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(NCc3cccc4c3OC(F)(F)O4)c(N)c2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C)n3Cc2cccc3c2OC(F)(F)O3)cc1.COC(=O)C(Cl)(Cl)OC.O=C=O
InChIInChI=1S/C26H23F2N3O5S.C24H23F2N3O5S.C4H6Cl2O3.CO2/c1-3-37(33,34)20-10-7-17(8-11-20)14-29-25(32)18-9-12-22-21(13-18)30-16(2)31(22)15-19-5-4-6-23-24(19)36-26(27,28)35-23;1-2-35(31,32)18-9-6-15(7-10-18)13-29-23(30)16-8-11-20(19(27)12-16)28-14-17-4-3-5-21-22(17)34-24(25,26)33-21;1-8-3(7)4(5,6)9-2;2-1-3/h4-13H,3,14-15H2,1-2H3,(H,29,32);3-12,28H,2,13-14,27H2,1H3,(H,29,30);1-2H3;
InChIKeyNYBHXRJWHNKHAV-UHFFFAOYSA-N
MW1248.08 g/mol
LogP8.72
Rot. Bonds17

About 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide;carbon dioxide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;methyl 2,2-dichloro-2-methoxyacetate

3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide;carbon dioxide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;methyl 2,2-dichloro-2-methoxyacetate (PubChem CID 159918246) has the molecular formula C55H52Cl2F4N6O15S2 and a molecular weight of 1248.08 g/mol. Its IUPAC name is 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide;carbon dioxide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;methyl 2,2-dichloro-2-methoxyacetate.

Molecular Properties

Compound Name3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide;carbon dioxide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;methyl 2,2-dichloro-2-methoxyacetate
PubChem CID159918246
Molecular FormulaC55H52Cl2F4N6O15S2
Molecular Weight1248.08 g/mol
Exact Mass1246.22
IUPAC Name3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide;carbon dioxide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;methyl 2,2-dichloro-2-methoxyacetate
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc(NCc3cccc4c3OC(F)(F)O4)c(N)c2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C)n3Cc2cccc3c2OC(F)(F)O3)cc1.COC(=O)C(Cl)(Cl)OC.O=C=O
InChIInChI=1S/C26H23F2N3O5S.C24H23F2N3O5S.C4H6Cl2O3.CO2/c1-3-37(33,34)20-10-7-17(8-11-20)14-29-25(32)18-9-12-22-21(13-18)30-16(2)31(22)15-19-5-4-6-23-24(19)36-26(27,28)35-23;1-2-35(31,32)18-9-6-15(7-10-18)13-29-23(30)16-8-11-20(19(27)12-16)28-14-17-4-3-5-21-22(17)34-24(25,26)33-21;1-8-3(7)4(5,6)9-2;2-1-3/h4-13H,3,14-15H2,1-2H3,(H,29,32);3-12,28H,2,13-14,27H2,1H3,(H,29,30);1-2H3;
InChIKeyNYBHXRJWHNKHAV-UHFFFAOYSA-N
XLogP8.72
TPSA288.94 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001248.08
LogP ≤ 58.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

trans-methyl (1R,2R)-2-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-5-[(4-ethylsulfonylphenyl)methylcarbamoyl]benzimidazol-2-yl]cyclopropane-1-carboxylate
CID 146256860
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-propylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 130293618
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1-fluorocyclopropyl)-N-[(4-methylsulfonylphenyl)methyl]benzimidazole-5-carboxamide
CID 146256896
3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfinylphenyl)methyl]benzamide
CID 146261828
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(dimethylamino)-N-[(4-ethylsulfanylphenyl)methyl]benzimidazole-5-carboxamide
CID 130293546
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(1,1-difluoroethyl)-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-[(2R)-oxolan-2-yl]benzimidazole-5-carboxamide;(1S)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-1-[(4-ethylsulfonylphenyl)methyl]-2-(oxolan-2-yl)benzimidazol-1-ium
CID 130277595
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(3-ethylsulfonyl-1-hydroxy-2H-pyridin-6-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 162606029
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 130277476
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]-2-ethyl-N-[(4-ethylsulfonylphenyl)methyl]benzimidazole-5-carboxamide
CID 130293315
N-[(1S)-3-amino-1-(4-ethylsulfonylphenyl)-3-oxopropyl]-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 130277497
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[1-(4-ethylsulfonylphenyl)-2-methoxyethyl]-2-(1-fluorocyclopropyl)benzimidazole-5-carboxamide
CID 146256883
3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoic acid
CID 130277859

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide;carbon dioxide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;methyl 2,2-dichloro-2-methoxyacetate?
The IUPAC name of 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide;carbon dioxide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;methyl 2,2-dichloro-2-methoxyacetate (CID 159918246) is 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide;carbon dioxide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;methyl 2,2-dichloro-2-methoxyacetate.
What is the SMILES notation for 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide;carbon dioxide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;methyl 2,2-dichloro-2-methoxyacetate?
The canonical SMILES for 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide;carbon dioxide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;methyl 2,2-dichloro-2-methoxyacetate is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(NCc3cccc4c3OC(F)(F)O4)c(N)c2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C)n3Cc2cccc3c2OC(F)(F)O3)cc1.COC(=O)C(Cl)(Cl)OC.O=C=O.
What is the InChIKey of 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide;carbon dioxide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;methyl 2,2-dichloro-2-methoxyacetate?
The InChIKey is NYBHXRJWHNKHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O5S.C24H23F2N3O5S.C4H6Cl2O3.CO2/c1-3-37(33,34)20-10-7-17(8-11-20)14-29-25(32)18-9-12-22-21(13-18)30-16(2)31(22)15-19-5-4-6-23-24(19)36-26(27,28)35-23;1-2-35(31,32)18-9-6-15(7-10-18)13-29-23(30)16-8-11-20(19(27)12-16)28-14-17-4-3-5-21-22(17)34-24(25,26)33-21;1-8-3(7)4(5,6)9-2;2-1-3/h4-13H,3,14-15H2,1-2H3,(H,29,32);3-12,28H,2,13-14,27H2,1H3,(H,29,30);1-2H3;.
What are the key properties of 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide;carbon dioxide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;methyl 2,2-dichloro-2-methoxyacetate?
3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide;carbon dioxide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;methyl 2,2-dichloro-2-methoxyacetate has a molecular weight of 1248.08 g/mol, XLogP of 8.72, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]-N-[(4-ethylsulfonylphenyl)methyl]benzamide;carbon dioxide;1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;methyl 2,2-dichloro-2-methoxyacetate is sourced from PubChem (CID 159918246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).