1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;3-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;2,1,3-benzoxadiazol-4-ylmethyl methanesulfonate;N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide

C76H64F9N15O15S4 — CID 159267417

IUPAC1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;3-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;2,1,3-benzoxadiazol-4-ylmethyl methanesulfonate;N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3nonc23)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3nc(C(F)(F)F)[nH]c3c2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3nc(C(F)(F)F)n(Cc4cccc5nonc45)c3c2)cc1.CS(=O)(=O)OCc1cccc2nonc12
InChIInChI=1S/2C25H20F3N5O4S.C18H16F3N3O3S.C8H8N2O4S/c1-2-38(35,36)18-9-6-15(7-10-18)13-29-23(34)16-8-11-19-21(12-16)33(24(30-19)25(26,27)28)14-17-4-3-5-20-22(17)32-37-31-20;1-2-38(35,36)18-9-6-15(7-10-18)13-29-23(34)16-8-11-21-20(12-16)30-24(25(26,27)28)33(21)14-17-4-3-5-19-22(17)32-37-31-19;1-2-28(26,27)13-6-3-11(4-7-13)10-22-16(25)12-5-8-14-15(9-12)24-17(23-14)18(19,20)21;1-15(11,12)13-5-6-3-2-4-7-8(6)10-14-9-7/h2*3-12H,2,13-14H2,1H3,(H,29,34);3-9H,2,10H2,1H3,(H,22,25)(H,23,24);2-4H,5H2,1H3
InChIKeyKXGZJXUKTRKJHX-UHFFFAOYSA-N
MW1726.69 g/mol
LogP12.73
Rot. Bonds22

About 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;3-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;2,1,3-benzoxadiazol-4-ylmethyl methanesulfonate;N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide

1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;3-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;2,1,3-benzoxadiazol-4-ylmethyl methanesulfonate;N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 159267417) has the molecular formula C76H64F9N15O15S4 and a molecular weight of 1726.69 g/mol. Its IUPAC name is 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;3-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;2,1,3-benzoxadiazol-4-ylmethyl methanesulfonate;N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;3-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;2,1,3-benzoxadiazol-4-ylmethyl methanesulfonate;N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
PubChem CID159267417
Molecular FormulaC76H64F9N15O15S4
Molecular Weight1726.69 g/mol
Exact Mass1725.34
IUPAC Name1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;3-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;2,1,3-benzoxadiazol-4-ylmethyl methanesulfonate;N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3nonc23)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3nc(C(F)(F)F)[nH]c3c2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3nc(C(F)(F)F)n(Cc4cccc5nonc45)c3c2)cc1.CS(=O)(=O)OCc1cccc2nonc12
InChIInChI=1S/2C25H20F3N5O4S.C18H16F3N3O3S.C8H8N2O4S/c1-2-38(35,36)18-9-6-15(7-10-18)13-29-23(34)16-8-11-19-21(12-16)33(24(30-19)25(26,27)28)14-17-4-3-5-20-22(17)32-37-31-20;1-2-38(35,36)18-9-6-15(7-10-18)13-29-23(34)16-8-11-21-20(12-16)30-24(25(26,27)28)33(21)14-17-4-3-5-19-22(17)32-37-31-19;1-2-28(26,27)13-6-3-11(4-7-13)10-22-16(25)12-5-8-14-15(9-12)24-17(23-14)18(19,20)21;1-15(11,12)13-5-6-3-2-4-7-8(6)10-14-9-7/h2*3-12H,2,13-14H2,1H3,(H,29,34);3-9H,2,10H2,1H3,(H,22,25)(H,23,24);2-4H,5H2,1H3
InChIKeyKXGZJXUKTRKJHX-UHFFFAOYSA-N
XLogP12.73
TPSA414.17 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001726.69
LogP ≤ 512.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;3-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;2,1,3-benzoxadiazol-4-ylmethyl methanesulfonate;N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide with MolForge

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Related Compounds

1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[(3S,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide
CID 157219122
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[(3R,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[(3S,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide;1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[(3S,6R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide
CID 158861731
benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfinylmethyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylphenyl)sulfonylmethyl]-1H-benzimidazole-4-carboxamide;2-[(3-methylpyrrolidin-1-yl)methyl]-1H-benzimidazole-4-carboxamide;2-[[4-(propanoylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide
CID 158134011

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;3-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;2,1,3-benzoxadiazol-4-ylmethyl methanesulfonate;N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;3-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;2,1,3-benzoxadiazol-4-ylmethyl methanesulfonate;N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide (CID 159267417) is 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;3-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;2,1,3-benzoxadiazol-4-ylmethyl methanesulfonate;N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;3-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;2,1,3-benzoxadiazol-4-ylmethyl methanesulfonate;N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;3-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;2,1,3-benzoxadiazol-4-ylmethyl methanesulfonate;N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc3nonc23)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3nc(C(F)(F)F)[nH]c3c2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3nc(C(F)(F)F)n(Cc4cccc5nonc45)c3c2)cc1.CS(=O)(=O)OCc1cccc2nonc12.
What is the InChIKey of 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;3-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;2,1,3-benzoxadiazol-4-ylmethyl methanesulfonate;N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is KXGZJXUKTRKJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H20F3N5O4S.C18H16F3N3O3S.C8H8N2O4S/c1-2-38(35,36)18-9-6-15(7-10-18)13-29-23(34)16-8-11-19-21(12-16)33(24(30-19)25(26,27)28)14-17-4-3-5-20-22(17)32-37-31-20;1-2-38(35,36)18-9-6-15(7-10-18)13-29-23(34)16-8-11-21-20(12-16)30-24(25(26,27)28)33(21)14-17-4-3-5-19-22(17)32-37-31-19;1-2-28(26,27)13-6-3-11(4-7-13)10-22-16(25)12-5-8-14-15(9-12)24-17(23-14)18(19,20)21;1-15(11,12)13-5-6-3-2-4-7-8(6)10-14-9-7/h2*3-12H,2,13-14H2,1H3,(H,29,34);3-9H,2,10H2,1H3,(H,22,25)(H,23,24);2-4H,5H2,1H3.
What are the key properties of 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;3-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;2,1,3-benzoxadiazol-4-ylmethyl methanesulfonate;N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;3-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;2,1,3-benzoxadiazol-4-ylmethyl methanesulfonate;N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 1726.69 g/mol, XLogP of 12.73, 22 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;3-(2,1,3-benzoxadiazol-4-ylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide;2,1,3-benzoxadiazol-4-ylmethyl methanesulfonate;N-[(4-ethylsulfonylphenyl)methyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 159267417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).