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

C24H26FN5O5S — CID 118896621

IUPACN-[6-[3-(cyclopropylmethoxy)-4-fluorophenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2ccc(F)c(OCC4CC4)c2)n(C)c(=O)n3C)cn1C
InChIInChI=1S/C24H26FN5O5S/c1-14-26-23(12-28(14)2)36(32,33)27-18-10-19-20(30(4)24(31)29(19)3)11-22(18)35-16-7-8-17(25)21(9-16)34-13-15-5-6-15/h7-12,15,27H,5-6,13H2,1-4H3
InChIKeyKJUIMLCMAYUUMJ-UHFFFAOYSA-N
MW515.57 g/mol
LogP3.44
Rot. Bonds8

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

N-[6-[3-(cyclopropylmethoxy)-4-fluorophenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 118896621) has the molecular formula C24H26FN5O5S and a molecular weight of 515.57 g/mol. Its IUPAC name is N-[6-[3-(cyclopropylmethoxy)-4-fluorophenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[6-[3-(cyclopropylmethoxy)-4-fluorophenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
PubChem CID118896621
Molecular FormulaC24H26FN5O5S
Molecular Weight515.57 g/mol
Exact Mass515.16
IUPAC NameN-[6-[3-(cyclopropylmethoxy)-4-fluorophenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2ccc(F)c(OCC4CC4)c2)n(C)c(=O)n3C)cn1C
InChIInChI=1S/C24H26FN5O5S/c1-14-26-23(12-28(14)2)36(32,33)27-18-10-19-20(30(4)24(31)29(19)3)11-22(18)35-16-7-8-17(25)21(9-16)34-13-15-5-6-15/h7-12,15,27H,5-6,13H2,1-4H3
InChIKeyKJUIMLCMAYUUMJ-UHFFFAOYSA-N
XLogP3.44
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-{1,3-Dimethyl-6-[3-(2-Methylpropoxy)phenoxy]-2-Oxo-2,3-Dihydro-1h-Benzimidazol-5-Yl}-1,2-Dimethyl-1h-Imidazole-4-Sulfonamide
CID 91808037
N-(6-(3-((6-aminohexyl)oxy)-5-propoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)-1-methyl-1H-imidazole-4-sulfonamide
CID 118896376
N-[6-[3-(4-aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
CID 118896387
N-[6-[3-(3-methoxypropoxy)phenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
CID 118896409
N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
CID 118896423
N-[6-(3-butoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
CID 118896484
N-[1,3-dimethyl-2-oxo-6-[3-(oxolan-3-ylmethoxy)phenoxy]benzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
CID 118896487
N-[1,3-dimethyl-2-oxo-6-(3-phenylmethoxyphenoxy)benzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
CID 118896503
N-[6-[3-(5-aminopentoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
CID 118896579
N-[6-[3-(6-hydroxyhexoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
CID 118896640
N-(6-(3-ethoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)-1,2-dimethyl-1H-imidazole-4-sulfonamide
CID 118896672
N-[1,3-dimethyl-2-oxo-6-(3-propoxyphenoxy)benzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide
CID 118896759

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(cyclopropylmethoxy)-4-fluorophenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-[6-[3-(cyclopropylmethoxy)-4-fluorophenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide (CID 118896621) is N-[6-[3-(cyclopropylmethoxy)-4-fluorophenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[6-[3-(cyclopropylmethoxy)-4-fluorophenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-[6-[3-(cyclopropylmethoxy)-4-fluorophenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide is Cc1nc(S(=O)(=O)Nc2cc3c(cc2Oc2ccc(F)c(OCC4CC4)c2)n(C)c(=O)n3C)cn1C.
What is the InChIKey of N-[6-[3-(cyclopropylmethoxy)-4-fluorophenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
The InChIKey is KJUIMLCMAYUUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O5S/c1-14-26-23(12-28(14)2)36(32,33)27-18-10-19-20(30(4)24(31)29(19)3)11-22(18)35-16-7-8-17(25)21(9-16)34-13-15-5-6-15/h7-12,15,27H,5-6,13H2,1-4H3.
What are the key properties of N-[6-[3-(cyclopropylmethoxy)-4-fluorophenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide?
N-[6-[3-(cyclopropylmethoxy)-4-fluorophenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 515.57 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(cyclopropylmethoxy)-4-fluorophenoxy]-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 118896621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).