3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-1-ethyl-N,N-dimethyl-2-oxobenzimidazole-5-sulfonamide

C22H27N3O6S — CID 42955380

IUPAC3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-1-ethyl-N,N-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCCn1c(=O)n(CC(O)COc2ccc(C(C)=O)cc2)c2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H27N3O6S/c1-5-24-20-11-10-19(32(29,30)23(3)4)12-21(20)25(22(24)28)13-17(27)14-31-18-8-6-16(7-9-18)15(2)26/h6-12,17,27H,5,13-14H2,1-4H3
InChIKeyIQZCZWDJFWJGLV-UHFFFAOYSA-N
MW461.54 g/mol
LogP1.72
Rot. Bonds9

About 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-1-ethyl-N,N-dimethyl-2-oxobenzimidazole-5-sulfonamide

3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-1-ethyl-N,N-dimethyl-2-oxobenzimidazole-5-sulfonamide (PubChem CID 42955380) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-1-ethyl-N,N-dimethyl-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-1-ethyl-N,N-dimethyl-2-oxobenzimidazole-5-sulfonamide
PubChem CID42955380
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-1-ethyl-N,N-dimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCCn1c(=O)n(CC(O)COc2ccc(C(C)=O)cc2)c2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C22H27N3O6S/c1-5-24-20-11-10-19(32(29,30)23(3)4)12-21(20)25(22(24)28)13-17(27)14-31-18-8-6-16(7-9-18)15(2)26/h6-12,17,27H,5,13-14H2,1-4H3
InChIKeyIQZCZWDJFWJGLV-UHFFFAOYSA-N
XLogP1.72
TPSA110.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one
CID 42890527
1-ethyl-3-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-one
CID 53276332
3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-2-oxo-1-propylbenzimidazole-5-sulfonamide
CID 42950866
1-[3-(4-acetylphenoxy)-2-hydroxypropyl]-3,5-bis(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
CID 55536267
phenyl 2-[6-(dimethylsulfamoyl)-3-ethyl-2-oxobenzimidazol-1-yl]ethanesulfonate
CID 30872740
1-[4-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 4227652
1-ethyl-N,N-dimethyl-3-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-2-oxobenzimidazole-5-sulfonamide
CID 47089133
1-[4-[3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 4294955
6-[2-hydroxy-3-(4-propanoylphenoxy)propyl]sulfanyl-N,N-dimethylpyridine-3-sulfonamide
CID 24578403
1-[4-[(2S)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 7157868
1,3-diethyl-2-oxobenzimidazole-5-sulfonyl chloride
CID 82048446
1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone;hydrochloride
CID 16806994

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-1-ethyl-N,N-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-1-ethyl-N,N-dimethyl-2-oxobenzimidazole-5-sulfonamide (CID 42955380) is 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-1-ethyl-N,N-dimethyl-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-1-ethyl-N,N-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-1-ethyl-N,N-dimethyl-2-oxobenzimidazole-5-sulfonamide is CCn1c(=O)n(CC(O)COc2ccc(C(C)=O)cc2)c2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-1-ethyl-N,N-dimethyl-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is IQZCZWDJFWJGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-5-24-20-11-10-19(32(29,30)23(3)4)12-21(20)25(22(24)28)13-17(27)14-31-18-8-6-16(7-9-18)15(2)26/h6-12,17,27H,5,13-14H2,1-4H3.
What are the key properties of 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-1-ethyl-N,N-dimethyl-2-oxobenzimidazole-5-sulfonamide?
3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-1-ethyl-N,N-dimethyl-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 461.54 g/mol, XLogP of 1.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-acetylphenoxy)-2-hydroxypropyl]-1-ethyl-N,N-dimethyl-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 42955380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).