N-[6-(3-ethoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide

C22H25N5O5S — CID 118896672

IUPACN-[6-(3-ethoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H25N5O5S/c1-6-31-15-8-7-9-16(10-15)32-20-12-19-18(26(4)22(28)27(19)5)11-17(20)24-33(29,30)21-13-25(3)14(2)23-21/h7-13,24H,6H2,1-5H3
InChIKeyBRAKLLLAGKDCOC-UHFFFAOYSA-N
MW471.54 g/mol
LogP2.91
Rot. Bonds7

About N-[6-(3-ethoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide

N-[6-(3-ethoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 118896672) has the molecular formula C22H25N5O5S and a molecular weight of 471.54 g/mol. Its IUPAC name is N-[6-(3-ethoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[6-(3-ethoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
PubChem CID118896672
Molecular FormulaC22H25N5O5S
Molecular Weight471.54 g/mol
Exact Mass471.16
IUPAC NameN-[6-(3-ethoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H25N5O5S/c1-6-31-15-8-7-9-16(10-15)32-20-12-19-18(26(4)22(28)27(19)5)11-17(20)24-33(29,30)21-13-25(3)14(2)23-21/h7-13,24H,6H2,1-5H3
InChIKeyBRAKLLLAGKDCOC-UHFFFAOYSA-N
XLogP2.91
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3-ethoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-[6-(3-ethoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide (CID 118896672) is N-[6-(3-ethoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[6-(3-ethoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-[6-(3-ethoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide is CCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1.
What is the InChIKey of N-[6-(3-ethoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
The InChIKey is BRAKLLLAGKDCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5S/c1-6-31-15-8-7-9-16(10-15)32-20-12-19-18(26(4)22(28)27(19)5)11-17(20)24-33(29,30)21-13-25(3)14(2)23-21/h7-13,24H,6H2,1-5H3.
What are the key properties of N-[6-(3-ethoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
N-[6-(3-ethoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 471.54 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-ethoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 118896672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).