[3-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl] 2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-phenoxybenzoate

C37H28F4N4O6S — CID 172618027

IUPAC[3-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl] 2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-phenoxybenzoate
SMILESCc1nc2cc(S(=O)(=O)N(C)c3cccc(OC(=O)c4ccc(Oc5ccccc5)cc4C(=O)Nc4ccc(C(F)(F)F)cc4F)c3)ccc2n1C
InChIInChI=1S/C37H28F4N4O6S/c1-22-42-33-21-28(14-17-34(33)44(22)2)52(48,49)45(3)24-8-7-11-26(19-24)51-36(47)29-15-13-27(50-25-9-5-4-6-10-25)20-30(29)35(46)43-32-16-12-23(18-31(32)38)37(39,40)41/h4-21H,1-3H3,(H,43,46)
InChIKeyUQURCNORMFCQTC-UHFFFAOYSA-N
MW732.71 g/mol
LogP8.13
Rot. Bonds9

About [3-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl] 2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-phenoxybenzoate

[3-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl] 2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-phenoxybenzoate (PubChem CID 172618027) has the molecular formula C37H28F4N4O6S and a molecular weight of 732.71 g/mol. Its IUPAC name is [3-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl] 2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-phenoxybenzoate.

Molecular Properties

Compound Name[3-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl] 2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-phenoxybenzoate
PubChem CID172618027
Molecular FormulaC37H28F4N4O6S
Molecular Weight732.71 g/mol
Exact Mass732.17
IUPAC Name[3-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl] 2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-phenoxybenzoate
SMILESCc1nc2cc(S(=O)(=O)N(C)c3cccc(OC(=O)c4ccc(Oc5ccccc5)cc4C(=O)Nc4ccc(C(F)(F)F)cc4F)c3)ccc2n1C
InChIInChI=1S/C37H28F4N4O6S/c1-22-42-33-21-28(14-17-34(33)44(22)2)52(48,49)45(3)24-8-7-11-26(19-24)51-36(47)29-15-13-27(50-25-9-5-4-6-10-25)20-30(29)35(46)43-32-16-12-23(18-31(32)38)37(39,40)41/h4-21H,1-3H3,(H,43,46)
InChIKeyUQURCNORMFCQTC-UHFFFAOYSA-N
XLogP8.13
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.71
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-oxocyclohexane-1-carboxylate
CID 172618815
N,1,2-trimethyl-N-phenylbenzimidazole-5-sulfonamide
CID 110760432
(1S,4R,6S)-4-(4,4-difluoropiperidin-1-yl)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid
CID 172617888
(1R,2S,4R,6R)-2-[4-[(2,3-dimethylimidazo[4,5-b]pyridin-6-yl)sulfonyl-methylamino]phenyl]-4-ethoxy-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172618771
2-[(2,5-dichlorobenzoyl)amino]-5-[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenoxy]benzoic acid
CID 44513543
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1265832
N-(4-bromo-2-fluorophenyl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 2711561
3-[methyl(phenyl)sulfamoyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 3284690
N-(4-chloro-2-fluorophenyl)-3-[methyl(phenyl)sulfamoyl]benzamide
CID 2711755
1-methyl-N-[3-[methyl(phenyl)sulfamoyl]phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 78889852
2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 67342854
(1,2-dimethylbenzimidazol-5-yl) hydrogen carbonate
CID 23091994

Frequently Asked Questions

What is the IUPAC name of [3-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl] 2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-phenoxybenzoate?
The IUPAC name of [3-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl] 2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-phenoxybenzoate (CID 172618027) is [3-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl] 2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-phenoxybenzoate.
What is the SMILES notation for [3-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl] 2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-phenoxybenzoate?
The canonical SMILES for [3-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl] 2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-phenoxybenzoate is Cc1nc2cc(S(=O)(=O)N(C)c3cccc(OC(=O)c4ccc(Oc5ccccc5)cc4C(=O)Nc4ccc(C(F)(F)F)cc4F)c3)ccc2n1C.
What is the InChIKey of [3-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl] 2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-phenoxybenzoate?
The InChIKey is UQURCNORMFCQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28F4N4O6S/c1-22-42-33-21-28(14-17-34(33)44(22)2)52(48,49)45(3)24-8-7-11-26(19-24)51-36(47)29-15-13-27(50-25-9-5-4-6-10-25)20-30(29)35(46)43-32-16-12-23(18-31(32)38)37(39,40)41/h4-21H,1-3H3,(H,43,46).
What are the key properties of [3-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl] 2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-phenoxybenzoate?
[3-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl] 2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-phenoxybenzoate has a molecular weight of 732.71 g/mol, XLogP of 8.13, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl] 2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-phenoxybenzoate is sourced from PubChem (CID 172618027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).