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

C24H29N5O5S — CID 118896484

IUPACN-[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCCCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1
InChIInChI=1S/C24H29N5O5S/c1-6-7-11-33-17-9-8-10-18(12-17)34-22-14-21-20(28(4)24(30)29(21)5)13-19(22)26-35(31,32)23-15-27(3)16(2)25-23/h8-10,12-15,26H,6-7,11H2,1-5H3
InChIKeyTZEGJLQNQVMDKO-UHFFFAOYSA-N
MW499.59 g/mol
LogP3.69
Rot. Bonds9

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

N-[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 118896484) has the molecular formula C24H29N5O5S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
PubChem CID118896484
Molecular FormulaC24H29N5O5S
Molecular Weight499.59 g/mol
Exact Mass499.19
IUPAC NameN-[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCCCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1
InChIInChI=1S/C24H29N5O5S/c1-6-7-11-33-17-9-8-10-18(12-17)34-22-14-21-20(28(4)24(30)29(21)5)13-19(22)26-35(31,32)23-15-27(3)16(2)25-23/h8-10,12-15,26H,6-7,11H2,1-5H3
InChIKeyTZEGJLQNQVMDKO-UHFFFAOYSA-N
XLogP3.69
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide (CID 118896484) is N-[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide is CCCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1.
What is the InChIKey of N-[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
The InChIKey is TZEGJLQNQVMDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5S/c1-6-7-11-33-17-9-8-10-18(12-17)34-22-14-21-20(28(4)24(30)29(21)5)13-19(22)26-35(31,32)23-15-27(3)16(2)25-23/h8-10,12-15,26H,6-7,11H2,1-5H3.
What are the key properties of N-[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
N-[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 499.59 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 118896484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).