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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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).