3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-oxo-1-propylbenzimidazole-5-sulfonamide

C21H27N3O5S — CID 42950866

IUPAC3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-oxo-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(=O)n(CC(O)COc2ccc(CC)cc2)c2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H27N3O5S/c1-3-11-23-19-10-9-18(30(22,27)28)12-20(19)24(21(23)26)13-16(25)14-29-17-7-5-15(4-2)6-8-17/h5-10,12,16,25H,3-4,11,13-14H2,1-2H3,(H2,22,27,28)
InChIKeyAZYYUNPDOIDHNR-UHFFFAOYSA-N
MW433.53 g/mol
LogP1.86
Rot. Bonds9

About 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-oxo-1-propylbenzimidazole-5-sulfonamide

3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-oxo-1-propylbenzimidazole-5-sulfonamide (PubChem CID 42950866) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-oxo-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-oxo-1-propylbenzimidazole-5-sulfonamide
PubChem CID42950866
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-oxo-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(=O)n(CC(O)COc2ccc(CC)cc2)c2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H27N3O5S/c1-3-11-23-19-10-9-18(30(22,27)28)12-20(19)24(21(23)26)13-16(25)14-29-17-7-5-15(4-2)6-8-17/h5-10,12,16,25H,3-4,11,13-14H2,1-2H3,(H2,22,27,28)
InChIKeyAZYYUNPDOIDHNR-UHFFFAOYSA-N
XLogP1.86
TPSA116.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-1-ethyl-N,N-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 42955380
1-ethyl-3-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-one
CID 53276332
2-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]isoindole-1,3-dione
CID 40804129
[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 6940355
7-[(2R)-3-(4-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 980840
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 18087043
1-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one
CID 42947275
4-[2-[[4-[(2R)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-hydroxyethoxy]phenyl]methylamino]ethyl]benzenesulfonamide
CID 51988200
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
CID 24654115
1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one
CID 42890527
(2R)-1-(2-ethylbenzimidazol-1-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 27408227
3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5-(furan-2-yl)-1,3,4-oxadiazol-2-one
CID 42947873

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-oxo-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-oxo-1-propylbenzimidazole-5-sulfonamide (CID 42950866) is 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-oxo-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-oxo-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-oxo-1-propylbenzimidazole-5-sulfonamide is CCCn1c(=O)n(CC(O)COc2ccc(CC)cc2)c2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-oxo-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is AZYYUNPDOIDHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-3-11-23-19-10-9-18(30(22,27)28)12-20(19)24(21(23)26)13-16(25)14-29-17-7-5-15(4-2)6-8-17/h5-10,12,16,25H,3-4,11,13-14H2,1-2H3,(H2,22,27,28).
What are the key properties of 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-oxo-1-propylbenzimidazole-5-sulfonamide?
3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-oxo-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 433.53 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-oxo-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 42950866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).