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

C24H29N5O5S — CID 91808037

IUPACN-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCC(C)C)c2)n(C)c(=O)n3C)cn1C
InChIInChI=1S/C24H29N5O5S/c1-15(2)14-33-17-8-7-9-18(10-17)34-22-12-21-20(28(5)24(30)29(21)6)11-19(22)26-35(31,32)23-13-27(4)16(3)25-23/h7-13,15,26H,14H2,1-6H3
InChIKeyQYVGOEVQCUQELI-UHFFFAOYSA-N
MW499.59 g/mol
LogP3.55
Rot. Bonds8

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

N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 91808037) has the molecular formula C24H29N5O5S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
PubChem CID91808037
Molecular FormulaC24H29N5O5S
Molecular Weight499.59 g/mol
Exact Mass499.19
IUPAC NameN-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCC(C)C)c2)n(C)c(=O)n3C)cn1C
InChIInChI=1S/C24H29N5O5S/c1-15(2)14-33-17-8-7-9-18(10-17)34-22-12-21-20(28(5)24(30)29(21)6)11-19(22)26-35(31,32)23-13-27(4)16(3)25-23/h7-13,15,26H,14H2,1-6H3
InChIKeyQYVGOEVQCUQELI-UHFFFAOYSA-N
XLogP3.55
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide (CID 91808037) is N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide is Cc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCC(C)C)c2)n(C)c(=O)n3C)cn1C.
What is the InChIKey of N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
The InChIKey is QYVGOEVQCUQELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5S/c1-15(2)14-33-17-8-7-9-18(10-17)34-22-12-21-20(28(5)24(30)29(21)6)11-19(22)26-35(31,32)23-13-27(4)16(3)25-23/h7-13,15,26H,14H2,1-6H3.
What are the key properties of N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 499.59 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 91808037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).