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

C24H29N5O6S — CID 118896409

IUPACN-[6-[3-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCOCCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1
InChIInChI=1S/C24H29N5O6S/c1-16-25-23(15-27(16)2)36(31,32)26-19-13-20-21(29(4)24(30)28(20)3)14-22(19)35-18-9-6-8-17(12-18)34-11-7-10-33-5/h6,8-9,12-15,26H,7,10-11H2,1-5H3
InChIKeyQGQCRBLYAPATDC-UHFFFAOYSA-N
MW515.59 g/mol
LogP2.93
Rot. Bonds10

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

N-[6-[3-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 118896409) has the molecular formula C24H29N5O6S and a molecular weight of 515.59 g/mol. Its IUPAC name is N-[6-[3-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[6-[3-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
PubChem CID118896409
Molecular FormulaC24H29N5O6S
Molecular Weight515.59 g/mol
Exact Mass515.18
IUPAC NameN-[6-[3-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCOCCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1
InChIInChI=1S/C24H29N5O6S/c1-16-25-23(15-27(16)2)36(31,32)26-19-13-20-21(29(4)24(30)28(20)3)14-22(19)35-18-9-6-8-17(12-18)34-11-7-10-33-5/h6,8-9,12-15,26H,7,10-11H2,1-5H3
InChIKeyQGQCRBLYAPATDC-UHFFFAOYSA-N
XLogP2.93
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-[6-[3-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide (CID 118896409) is N-[6-[3-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[6-[3-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-[6-[3-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide is COCCCOc1cccc(Oc2cc3c(cc2NS(=O)(=O)c2cn(C)c(C)n2)n(C)c(=O)n3C)c1.
What is the InChIKey of N-[6-[3-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
The InChIKey is QGQCRBLYAPATDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O6S/c1-16-25-23(15-27(16)2)36(31,32)26-19-13-20-21(29(4)24(30)28(20)3)14-22(19)35-18-9-6-8-17(12-18)34-11-7-10-33-5/h6,8-9,12-15,26H,7,10-11H2,1-5H3.
What are the key properties of N-[6-[3-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
N-[6-[3-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 515.59 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 118896409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).