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

C22H21N3O5S — CID 50796790

IUPACN-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H21N3O5S/c1-24-19-13-18(23-31(27,28)17-11-9-15(29-3)10-12-17)21(14-20(19)25(2)22(24)26)30-16-7-5-4-6-8-16/h4-14,23H,1-3H3
InChIKeyMEWCCJKZDZAUIP-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.48
Rot. Bonds6

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

N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-4-methoxybenzenesulfonamide (PubChem CID 50796790) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-4-methoxybenzenesulfonamide
PubChem CID50796790
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC NameN-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H21N3O5S/c1-24-19-13-18(23-31(27,28)17-11-9-15(29-3)10-12-17)21(14-20(19)25(2)22(24)26)30-16-7-5-4-6-8-16/h4-14,23H,1-3H3
InChIKeyMEWCCJKZDZAUIP-UHFFFAOYSA-N
XLogP3.48
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-4-methoxybenzenesulfonamide (CID 50796790) is N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-4-methoxybenzenesulfonamide?
The InChIKey is MEWCCJKZDZAUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-24-19-13-18(23-31(27,28)17-11-9-15(29-3)10-12-17)21(14-20(19)25(2)22(24)26)30-16-7-5-4-6-8-16/h4-14,23H,1-3H3.
What are the key properties of N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-4-methoxybenzenesulfonamide?
N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-4-methoxybenzenesulfonamide has a molecular weight of 439.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-2-oxo-6-phenoxybenzimidazol-5-yl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 50796790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).