N-(2,4-difluorophenyl)-2-[4-[2-fluoro-3-[(2-pyrazin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]phenyl]phenyl]-3H-benzimidazole-5-sulfonamide

C36H23F3N8O4S2 — CID 123494823

IUPACN-(2,4-difluorophenyl)-2-[4-[2-fluoro-3-[(2-pyrazin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]phenyl]phenyl]-3H-benzimidazole-5-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)cc1F)c1ccc2nc(-c3ccc(-c4cccc(NS(=O)(=O)c5ccc6nc(-c7cnccn7)[nH]c6c5)c4F)cc3)[nH]c2c1
InChIInChI=1S/C36H23F3N8O4S2/c37-22-8-11-27(26(38)16-22)46-52(48,49)23-9-12-28-31(17-23)44-35(42-28)21-6-4-20(5-7-21)25-2-1-3-30(34(25)39)47-53(50,51)24-10-13-29-32(18-24)45-36(43-29)33-19-40-14-15-41-33/h1-19,46-47H,(H,42,44)(H,43,45)
InChIKeyUEGOPLWDCZOYHI-UHFFFAOYSA-N
MW752.76 g/mol
LogP7.25
Rot. Bonds9

About N-(2,4-difluorophenyl)-2-[4-[2-fluoro-3-[(2-pyrazin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]phenyl]phenyl]-3H-benzimidazole-5-sulfonamide

N-(2,4-difluorophenyl)-2-[4-[2-fluoro-3-[(2-pyrazin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]phenyl]phenyl]-3H-benzimidazole-5-sulfonamide (PubChem CID 123494823) has the molecular formula C36H23F3N8O4S2 and a molecular weight of 752.76 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[4-[2-fluoro-3-[(2-pyrazin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]phenyl]phenyl]-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[4-[2-fluoro-3-[(2-pyrazin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]phenyl]phenyl]-3H-benzimidazole-5-sulfonamide
PubChem CID123494823
Molecular FormulaC36H23F3N8O4S2
Molecular Weight752.76 g/mol
Exact Mass752.12
IUPAC NameN-(2,4-difluorophenyl)-2-[4-[2-fluoro-3-[(2-pyrazin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]phenyl]phenyl]-3H-benzimidazole-5-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)cc1F)c1ccc2nc(-c3ccc(-c4cccc(NS(=O)(=O)c5ccc6nc(-c7cnccn7)[nH]c6c5)c4F)cc3)[nH]c2c1
InChIInChI=1S/C36H23F3N8O4S2/c37-22-8-11-27(26(38)16-22)46-52(48,49)23-9-12-28-31(17-23)44-35(42-28)21-6-4-20(5-7-21)25-2-1-3-30(34(25)39)47-53(50,51)24-10-13-29-32(18-24)45-36(43-29)33-19-40-14-15-41-33/h1-19,46-47H,(H,42,44)(H,43,45)
InChIKeyUEGOPLWDCZOYHI-UHFFFAOYSA-N
XLogP7.25
TPSA175.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.76
LogP ≤ 57.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-(2,4-difluorophenyl)-2-[4-[2-fluoro-3-[(2-pyrazin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]phenyl]phenyl]-3H-benzimidazole-5-sulfonamide with MolForge

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Related Compounds

2-[2-amino-5-(3-cyanophenyl)pyridin-3-yl]-1H-benzimidazole-6-sulfonamide
CID 10068962
6-(Methylsulfonyl)-2-(4-pyridin-3-ylphenyl)-1H-benzimidazole
CID 44465468
2-(2'-Fluorobiphenyl-4-yl)-N,N-dimethyl-1H-benzimidazole-6-sulfonamide
CID 44465473
2-(6-(2-fluorophenyl)pyridin-3-yl)-6-(methylsulfonyl)-1H-benzo[d]imidazole
CID 44465737
2-[5-(2-Fluorophenyl)pyridin-2-yl]-6-(methylsulfonyl)-1H-benzimidazole
CID 44465738
N-tert-butyl-2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]benzenesulfonamide
CID 90313482
N,N-diethyl-2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]benzenesulfonamide
CID 90314724
2-[2-fluoro-4-(2-piperidin-1-ylsulfonylphenyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
CID 90314940
4-[6-amino-5-(6-fluoro-1H-benzimidazol-2-yl)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide
CID 91800696
4-[4-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide
CID 127044429
2-[3-fluoro-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)phenyl]-N,N-dimethylbenzenesulfonamide
CID 90314041
2-[2-fluoro-4-(2-pyrrolidin-1-ylsulfonylphenyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
CID 90314061

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[4-[2-fluoro-3-[(2-pyrazin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]phenyl]phenyl]-3H-benzimidazole-5-sulfonamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[4-[2-fluoro-3-[(2-pyrazin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]phenyl]phenyl]-3H-benzimidazole-5-sulfonamide (CID 123494823) is N-(2,4-difluorophenyl)-2-[4-[2-fluoro-3-[(2-pyrazin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]phenyl]phenyl]-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[4-[2-fluoro-3-[(2-pyrazin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]phenyl]phenyl]-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[4-[2-fluoro-3-[(2-pyrazin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]phenyl]phenyl]-3H-benzimidazole-5-sulfonamide is O=S(=O)(Nc1ccc(F)cc1F)c1ccc2nc(-c3ccc(-c4cccc(NS(=O)(=O)c5ccc6nc(-c7cnccn7)[nH]c6c5)c4F)cc3)[nH]c2c1.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[4-[2-fluoro-3-[(2-pyrazin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]phenyl]phenyl]-3H-benzimidazole-5-sulfonamide?
The InChIKey is UEGOPLWDCZOYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23F3N8O4S2/c37-22-8-11-27(26(38)16-22)46-52(48,49)23-9-12-28-31(17-23)44-35(42-28)21-6-4-20(5-7-21)25-2-1-3-30(34(25)39)47-53(50,51)24-10-13-29-32(18-24)45-36(43-29)33-19-40-14-15-41-33/h1-19,46-47H,(H,42,44)(H,43,45).
What are the key properties of N-(2,4-difluorophenyl)-2-[4-[2-fluoro-3-[(2-pyrazin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]phenyl]phenyl]-3H-benzimidazole-5-sulfonamide?
N-(2,4-difluorophenyl)-2-[4-[2-fluoro-3-[(2-pyrazin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]phenyl]phenyl]-3H-benzimidazole-5-sulfonamide has a molecular weight of 752.76 g/mol, XLogP of 7.25, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[4-[2-fluoro-3-[(2-pyrazin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]phenyl]phenyl]-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 123494823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).