3-[2-[1-(difluoromethyl)benzimidazol-2-yl]propylsulfamoyl]-4,5-dimethylbenzoic acid

C20H21F2N3O4S — CID 42930816

IUPAC3-[2-[1-(difluoromethyl)benzimidazol-2-yl]propylsulfamoyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCC(C)c2nc3ccccc3n2C(F)F)c1C
InChIInChI=1S/C20H21F2N3O4S/c1-11-8-14(19(26)27)9-17(13(11)3)30(28,29)23-10-12(2)18-24-15-6-4-5-7-16(15)25(18)20(21)22/h4-9,12,20,23H,10H2,1-3H3,(H,26,27)
InChIKeyLARZOQJQLAYBIQ-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.83
Rot. Bonds7

About 3-[2-[1-(difluoromethyl)benzimidazol-2-yl]propylsulfamoyl]-4,5-dimethylbenzoic acid

3-[2-[1-(difluoromethyl)benzimidazol-2-yl]propylsulfamoyl]-4,5-dimethylbenzoic acid (PubChem CID 42930816) has the molecular formula C20H21F2N3O4S and a molecular weight of 437.47 g/mol. Its IUPAC name is 3-[2-[1-(difluoromethyl)benzimidazol-2-yl]propylsulfamoyl]-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[2-[1-(difluoromethyl)benzimidazol-2-yl]propylsulfamoyl]-4,5-dimethylbenzoic acid
PubChem CID42930816
Molecular FormulaC20H21F2N3O4S
Molecular Weight437.47 g/mol
Exact Mass437.12
IUPAC Name3-[2-[1-(difluoromethyl)benzimidazol-2-yl]propylsulfamoyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCC(C)c2nc3ccccc3n2C(F)F)c1C
InChIInChI=1S/C20H21F2N3O4S/c1-11-8-14(19(26)27)9-17(13(11)3)30(28,29)23-10-12(2)18-24-15-6-4-5-7-16(15)25(18)20(21)22/h4-9,12,20,23H,10H2,1-3H3,(H,26,27)
InChIKeyLARZOQJQLAYBIQ-UHFFFAOYSA-N
XLogP3.83
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(difluoromethyl)benzimidazol-2-yl]propylsulfamoyl]-4,5-dimethylbenzoic acid?
The IUPAC name of 3-[2-[1-(difluoromethyl)benzimidazol-2-yl]propylsulfamoyl]-4,5-dimethylbenzoic acid (CID 42930816) is 3-[2-[1-(difluoromethyl)benzimidazol-2-yl]propylsulfamoyl]-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-[2-[1-(difluoromethyl)benzimidazol-2-yl]propylsulfamoyl]-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-[2-[1-(difluoromethyl)benzimidazol-2-yl]propylsulfamoyl]-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NCC(C)c2nc3ccccc3n2C(F)F)c1C.
What is the InChIKey of 3-[2-[1-(difluoromethyl)benzimidazol-2-yl]propylsulfamoyl]-4,5-dimethylbenzoic acid?
The InChIKey is LARZOQJQLAYBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O4S/c1-11-8-14(19(26)27)9-17(13(11)3)30(28,29)23-10-12(2)18-24-15-6-4-5-7-16(15)25(18)20(21)22/h4-9,12,20,23H,10H2,1-3H3,(H,26,27).
What are the key properties of 3-[2-[1-(difluoromethyl)benzimidazol-2-yl]propylsulfamoyl]-4,5-dimethylbenzoic acid?
3-[2-[1-(difluoromethyl)benzimidazol-2-yl]propylsulfamoyl]-4,5-dimethylbenzoic acid has a molecular weight of 437.47 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(difluoromethyl)benzimidazol-2-yl]propylsulfamoyl]-4,5-dimethylbenzoic acid is sourced from PubChem (CID 42930816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).