2-(2,4-difluorophenyl)-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide

C23H20F2N4O4S — CID 57398405

IUPAC2-(2,4-difluorophenyl)-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide
SMILESCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4F)nc23)cc1
InChIInChI=1S/C23H20F2N4O4S/c1-34(32,33)29-15-5-2-13(3-6-15)10-11-26-23(31)17-8-9-19(30)21-20(17)27-22(28-21)16-7-4-14(24)12-18(16)25/h2-9,12,29-30H,10-11H2,1H3,(H,26,31)(H,27,28)
InChIKeyKWPUTHKODDYGAB-UHFFFAOYSA-N
MW486.50 g/mol
LogP3.56
Rot. Bonds7

About 2-(2,4-difluorophenyl)-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide

2-(2,4-difluorophenyl)-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide (PubChem CID 57398405) has the molecular formula C23H20F2N4O4S and a molecular weight of 486.50 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide
PubChem CID57398405
Molecular FormulaC23H20F2N4O4S
Molecular Weight486.50 g/mol
Exact Mass486.12
IUPAC Name2-(2,4-difluorophenyl)-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide
SMILESCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4F)nc23)cc1
InChIInChI=1S/C23H20F2N4O4S/c1-34(32,33)29-15-5-2-13(3-6-15)10-11-26-23(31)17-8-9-19(30)21-20(17)27-22(28-21)16-7-4-14(24)12-18(16)25/h2-9,12,29-30H,10-11H2,1H3,(H,26,31)(H,27,28)
InChIKeyKWPUTHKODDYGAB-UHFFFAOYSA-N
XLogP3.56
TPSA124.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-(2,4-difluorophenyl)-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide (CID 57398405) is 2-(2,4-difluorophenyl)-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-(2,4-difluorophenyl)-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-(2,4-difluorophenyl)-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide is CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(F)cc4F)nc23)cc1.
What is the InChIKey of 2-(2,4-difluorophenyl)-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is KWPUTHKODDYGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O4S/c1-34(32,33)29-15-5-2-13(3-6-15)10-11-26-23(31)17-8-9-19(30)21-20(17)27-22(28-21)16-7-4-14(24)12-18(16)25/h2-9,12,29-30H,10-11H2,1H3,(H,26,31)(H,27,28).
What are the key properties of 2-(2,4-difluorophenyl)-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide?
2-(2,4-difluorophenyl)-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 486.50 g/mol, XLogP of 3.56, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-7-hydroxy-N-[2-[4-(methanesulfonamido)phenyl]ethyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 57398405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).