2-[4-(3H-benzimidazol-5-yl)-3-fluorophenyl]-N-tert-butyl-3-[2-[[2-[3-fluoro-4-(1H-indol-5-yl)phenyl]-3-[2-[[2-(3-fluoro-4-quinoxalin-6-ylphenyl)phenyl]sulfonylamino]propan-2-yl]phenyl]sulfonylamino]propan-2-yl]benzenesulfonamide

C69H59F3N8O6S3 — CID 123789566

IUPAC2-[4-(3H-benzimidazol-5-yl)-3-fluorophenyl]-N-tert-butyl-3-[2-[[2-[3-fluoro-4-(1H-indol-5-yl)phenyl]-3-[2-[[2-(3-fluoro-4-quinoxalin-6-ylphenyl)phenyl]sulfonylamino]propan-2-yl]phenyl]sulfonylamino]propan-2-yl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(C(C)(C)NS(=O)(=O)c2cccc(C(C)(C)NS(=O)(=O)c3ccccc3-c3ccc(-c4ccc5nccnc5c4)c(F)c3)c2-c2ccc(-c3ccc4[nH]ccc4c3)c(F)c2)c1-c1ccc(-c2ccc3nc[nH]c3c2)c(F)c1
InChIInChI=1S/C69H59F3N8O6S3/c1-67(2,3)78-88(83,84)63-16-10-13-52(65(63)46-20-26-50(56(72)37-46)44-23-29-59-61(39-44)77-40-76-59)69(6,7)80-89(85,86)64-17-11-14-53(66(64)47-19-25-48(55(71)36-47)41-21-27-57-45(34-41)30-31-73-57)68(4,5)79-87(81,82)62-15-9-8-12-51(62)42-18-24-49(54(70)35-42)43-22-28-58-60(38-43)75-33-32-74-58/h8-40,73,78-80H,1-7H3,(H,76,77)
InChIKeyXHSZPUZUOBRZBL-UHFFFAOYSA-N
MW1249.48 g/mol
LogP14.91
Rot. Bonds16

About 2-[4-(3H-benzimidazol-5-yl)-3-fluorophenyl]-N-tert-butyl-3-[2-[[2-[3-fluoro-4-(1H-indol-5-yl)phenyl]-3-[2-[[2-(3-fluoro-4-quinoxalin-6-ylphenyl)phenyl]sulfonylamino]propan-2-yl]phenyl]sulfonylamino]propan-2-yl]benzenesulfonamide

2-[4-(3H-benzimidazol-5-yl)-3-fluorophenyl]-N-tert-butyl-3-[2-[[2-[3-fluoro-4-(1H-indol-5-yl)phenyl]-3-[2-[[2-(3-fluoro-4-quinoxalin-6-ylphenyl)phenyl]sulfonylamino]propan-2-yl]phenyl]sulfonylamino]propan-2-yl]benzenesulfonamide (PubChem CID 123789566) has the molecular formula C69H59F3N8O6S3 and a molecular weight of 1249.48 g/mol. Its IUPAC name is 2-[4-(3H-benzimidazol-5-yl)-3-fluorophenyl]-N-tert-butyl-3-[2-[[2-[3-fluoro-4-(1H-indol-5-yl)phenyl]-3-[2-[[2-(3-fluoro-4-quinoxalin-6-ylphenyl)phenyl]sulfonylamino]propan-2-yl]phenyl]sulfonylamino]propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[4-(3H-benzimidazol-5-yl)-3-fluorophenyl]-N-tert-butyl-3-[2-[[2-[3-fluoro-4-(1H-indol-5-yl)phenyl]-3-[2-[[2-(3-fluoro-4-quinoxalin-6-ylphenyl)phenyl]sulfonylamino]propan-2-yl]phenyl]sulfonylamino]propan-2-yl]benzenesulfonamide
PubChem CID123789566
Molecular FormulaC69H59F3N8O6S3
Molecular Weight1249.48 g/mol
Exact Mass1248.37
IUPAC Name2-[4-(3H-benzimidazol-5-yl)-3-fluorophenyl]-N-tert-butyl-3-[2-[[2-[3-fluoro-4-(1H-indol-5-yl)phenyl]-3-[2-[[2-(3-fluoro-4-quinoxalin-6-ylphenyl)phenyl]sulfonylamino]propan-2-yl]phenyl]sulfonylamino]propan-2-yl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(C(C)(C)NS(=O)(=O)c2cccc(C(C)(C)NS(=O)(=O)c3ccccc3-c3ccc(-c4ccc5nccnc5c4)c(F)c3)c2-c2ccc(-c3ccc4[nH]ccc4c3)c(F)c2)c1-c1ccc(-c2ccc3nc[nH]c3c2)c(F)c1
InChIInChI=1S/C69H59F3N8O6S3/c1-67(2,3)78-88(83,84)63-16-10-13-52(65(63)46-20-26-50(56(72)37-46)44-23-29-59-61(39-44)77-40-76-59)69(6,7)80-89(85,86)64-17-11-14-53(66(64)47-19-25-48(55(71)36-47)41-21-27-57-45(34-41)30-31-73-57)68(4,5)79-87(81,82)62-15-9-8-12-51(62)42-18-24-49(54(70)35-42)43-22-28-58-60(38-43)75-33-32-74-58/h8-40,73,78-80H,1-7H3,(H,76,77)
InChIKeyXHSZPUZUOBRZBL-UHFFFAOYSA-N
XLogP14.91
TPSA208.76 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001249.48
LogP ≤ 514.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[4-(3H-benzimidazol-5-yl)-3-fluorophenyl]-N-tert-butyl-3-[2-[[2-[3-fluoro-4-(1H-indol-5-yl)phenyl]-3-[2-[[2-(3-fluoro-4-quinoxalin-6-ylphenyl)phenyl]sulfonylamino]propan-2-yl]phenyl]sulfonylamino]propan-2-yl]benzenesulfonamide with MolForge

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Related Compounds

4-(7-(1H-indol-4-yl)-5-methylbenzo[e][1,2,4]triazin-3-ylamino)-N-(2-(pyrrolidin-1-yl)ethyl)benzenesulfonamide
CID 44444060
5-methyl-4-(1-naphthalen-1-ylsulfonylindol-3-yl)-1H-imidazol-2-amine;hydrochloride
CID 155534794
9-(5-Fluoro-1h-benzo[d]imidazol-2-yl)-5,11-dimethyl-6h-pyrido[4,3-b]carbazole
CID 129841209
5,11-Dimethyl-9-[5-(trifluoromethyl)-1h-benzo[d]imidazol-2-yl]-6h-pyrido[4,3-b]carbazole
CID 129841433
1-(benzenesulfonyl)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(trifluoromethyl)indole-3-sulfonamide
CID 24948485
2,4-difluoro-N-[5-(2-methyl-1H-imidazo[4,5-b]quinolin-7-yl)-3-pyridinyl]benzenesulfonamide
CID 66807015
2-[2,2,2-trifluoro-1-(methylamino)-1-(7-methyl-5-methylsulfonyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 72193341
2-[1-amino-2,2,2-trifluoro-1-(7-methyl-5-methylsulfonyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 72193342
(+/-)-2-(2,2,2-Trifluoro-1-(7-methyl-5-(methylthio)-1-tosyl-1H-indol-4-yl)-1-(methylamino)ethyl)-1H-benzo[d]imidazole-5-carbonitrile
CID 86701474
(+/-)-2-(1-Amino-2,2,2-trifluoro-1-(7-methyl-5-(methylthio)-1-tosyl-1H-indol-4-yl)ethyl)-1H-benzo[d]imidazole-5-carbonitrile
CID 86701475
(+/-)-2-(1-(5-Ethyl-7-methyl-1-tosyl-1H-indol-4-yl)-2,2,2-trifluoro-1-(methylamino)ethyl)-1H-benzo[d]imidazole-5-carbonitrile
CID 86701656
3-(1H-indol-5-yl)-1-(4-methylphenyl)sulfonyl-5-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-b]pyridine
CID 89737589

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3H-benzimidazol-5-yl)-3-fluorophenyl]-N-tert-butyl-3-[2-[[2-[3-fluoro-4-(1H-indol-5-yl)phenyl]-3-[2-[[2-(3-fluoro-4-quinoxalin-6-ylphenyl)phenyl]sulfonylamino]propan-2-yl]phenyl]sulfonylamino]propan-2-yl]benzenesulfonamide?
The IUPAC name of 2-[4-(3H-benzimidazol-5-yl)-3-fluorophenyl]-N-tert-butyl-3-[2-[[2-[3-fluoro-4-(1H-indol-5-yl)phenyl]-3-[2-[[2-(3-fluoro-4-quinoxalin-6-ylphenyl)phenyl]sulfonylamino]propan-2-yl]phenyl]sulfonylamino]propan-2-yl]benzenesulfonamide (CID 123789566) is 2-[4-(3H-benzimidazol-5-yl)-3-fluorophenyl]-N-tert-butyl-3-[2-[[2-[3-fluoro-4-(1H-indol-5-yl)phenyl]-3-[2-[[2-(3-fluoro-4-quinoxalin-6-ylphenyl)phenyl]sulfonylamino]propan-2-yl]phenyl]sulfonylamino]propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-[4-(3H-benzimidazol-5-yl)-3-fluorophenyl]-N-tert-butyl-3-[2-[[2-[3-fluoro-4-(1H-indol-5-yl)phenyl]-3-[2-[[2-(3-fluoro-4-quinoxalin-6-ylphenyl)phenyl]sulfonylamino]propan-2-yl]phenyl]sulfonylamino]propan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-[4-(3H-benzimidazol-5-yl)-3-fluorophenyl]-N-tert-butyl-3-[2-[[2-[3-fluoro-4-(1H-indol-5-yl)phenyl]-3-[2-[[2-(3-fluoro-4-quinoxalin-6-ylphenyl)phenyl]sulfonylamino]propan-2-yl]phenyl]sulfonylamino]propan-2-yl]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1cccc(C(C)(C)NS(=O)(=O)c2cccc(C(C)(C)NS(=O)(=O)c3ccccc3-c3ccc(-c4ccc5nccnc5c4)c(F)c3)c2-c2ccc(-c3ccc4[nH]ccc4c3)c(F)c2)c1-c1ccc(-c2ccc3nc[nH]c3c2)c(F)c1.
What is the InChIKey of 2-[4-(3H-benzimidazol-5-yl)-3-fluorophenyl]-N-tert-butyl-3-[2-[[2-[3-fluoro-4-(1H-indol-5-yl)phenyl]-3-[2-[[2-(3-fluoro-4-quinoxalin-6-ylphenyl)phenyl]sulfonylamino]propan-2-yl]phenyl]sulfonylamino]propan-2-yl]benzenesulfonamide?
The InChIKey is XHSZPUZUOBRZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H59F3N8O6S3/c1-67(2,3)78-88(83,84)63-16-10-13-52(65(63)46-20-26-50(56(72)37-46)44-23-29-59-61(39-44)77-40-76-59)69(6,7)80-89(85,86)64-17-11-14-53(66(64)47-19-25-48(55(71)36-47)41-21-27-57-45(34-41)30-31-73-57)68(4,5)79-87(81,82)62-15-9-8-12-51(62)42-18-24-49(54(70)35-42)43-22-28-58-60(38-43)75-33-32-74-58/h8-40,73,78-80H,1-7H3,(H,76,77).
What are the key properties of 2-[4-(3H-benzimidazol-5-yl)-3-fluorophenyl]-N-tert-butyl-3-[2-[[2-[3-fluoro-4-(1H-indol-5-yl)phenyl]-3-[2-[[2-(3-fluoro-4-quinoxalin-6-ylphenyl)phenyl]sulfonylamino]propan-2-yl]phenyl]sulfonylamino]propan-2-yl]benzenesulfonamide?
2-[4-(3H-benzimidazol-5-yl)-3-fluorophenyl]-N-tert-butyl-3-[2-[[2-[3-fluoro-4-(1H-indol-5-yl)phenyl]-3-[2-[[2-(3-fluoro-4-quinoxalin-6-ylphenyl)phenyl]sulfonylamino]propan-2-yl]phenyl]sulfonylamino]propan-2-yl]benzenesulfonamide has a molecular weight of 1249.48 g/mol, XLogP of 14.91, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3H-benzimidazol-5-yl)-3-fluorophenyl]-N-tert-butyl-3-[2-[[2-[3-fluoro-4-(1H-indol-5-yl)phenyl]-3-[2-[[2-(3-fluoro-4-quinoxalin-6-ylphenyl)phenyl]sulfonylamino]propan-2-yl]phenyl]sulfonylamino]propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 123789566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).