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N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3,4-difluorobenzenesulfonamide

C21H17F2N3O4S — CID 50796821

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3,4-difluorobenzenesulfonamide
SMILESCn1c(=O)n(C)c2cc(Oc3ccccc3)c(NS(=O)(=O)c3ccc(F)c(F)c3)cc21
InChIInChI=1S/C21H17F2N3O4S/c1-25-18-11-17(24-31(28,29)14-8-9-15(22)16(23)10-14)20(12-19(18)26(2)21(25)27)30-13-6-4-3-5-7-13/h3-12,24H,1-2H3
InChIKeyFPTRZKIYCLJJCI-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.75
Rot. Bonds5

About N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3,4-difluorobenzenesulfonamide

N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3,4-difluorobenzenesulfonamide (PubChem CID 50796821) has the molecular formula C21H17F2N3O4S and a molecular weight of 445.45 g/mol. Its IUPAC name is N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3,4-difluorobenzenesulfonamide
PubChem CID50796821
Molecular FormulaC21H17F2N3O4S
Molecular Weight445.45 g/mol
Exact Mass445.09
IUPAC NameN-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3,4-difluorobenzenesulfonamide
SMILESCn1c(=O)n(C)c2cc(Oc3ccccc3)c(NS(=O)(=O)c3ccc(F)c(F)c3)cc21
InChIInChI=1S/C21H17F2N3O4S/c1-25-18-11-17(24-31(28,29)14-8-9-15(22)16(23)10-14)20(12-19(18)26(2)21(25)27)30-13-6-4-3-5-7-13/h3-12,24H,1-2H3
InChIKeyFPTRZKIYCLJJCI-UHFFFAOYSA-N
XLogP3.75
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3,4-difluorobenzenesulfonamide (CID 50796821) is N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3,4-difluorobenzenesulfonamide is Cn1c(=O)n(C)c2cc(Oc3ccccc3)c(NS(=O)(=O)c3ccc(F)c(F)c3)cc21.
What is the InChIKey of N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3,4-difluorobenzenesulfonamide?
The InChIKey is FPTRZKIYCLJJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O4S/c1-25-18-11-17(24-31(28,29)14-8-9-15(22)16(23)10-14)20(12-19(18)26(2)21(25)27)30-13-6-4-3-5-7-13/h3-12,24H,1-2H3.
What are the key properties of N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3,4-difluorobenzenesulfonamide?
N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3,4-difluorobenzenesulfonamide has a molecular weight of 445.45 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 50796821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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