2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide

C20H23N3O3S2 — CID 40743311

IUPAC2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(SCC(=O)c2ccc(C)c(C)c2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H23N3O3S2/c1-4-9-23-18-8-7-16(28(21,25)26)11-17(18)22-20(23)27-12-19(24)15-6-5-13(2)14(3)10-15/h5-8,10-11H,4,9,12H2,1-3H3,(H2,21,25,26)
InChIKeyRSKORIINWKLQPY-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.69
Rot. Bonds7

About 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide

2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide (PubChem CID 40743311) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide
PubChem CID40743311
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(SCC(=O)c2ccc(C)c(C)c2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H23N3O3S2/c1-4-9-23-18-8-7-16(28(21,25)26)11-17(18)22-20(23)27-12-19(24)15-6-5-13(2)14(3)10-15/h5-8,10-11H,4,9,12H2,1-3H3,(H2,21,25,26)
InChIKeyRSKORIINWKLQPY-UHFFFAOYSA-N
XLogP3.69
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide
CID 40657918
1-butyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 25047932
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 30798737
N-ethyl-N-phenyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 30799052
2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide
CID 30799020
N-cyclohexyl-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 46806531
2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 30798918
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylacetamide
CID 7488097
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 40685357
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 134012414
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 4798928
ethyl 5-[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3438338

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide (CID 40743311) is 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide is CCCn1c(SCC(=O)c2ccc(C)c(C)c2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is RSKORIINWKLQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-4-9-23-18-8-7-16(28(21,25)26)11-17(18)22-20(23)27-12-19(24)15-6-5-13(2)14(3)10-15/h5-8,10-11H,4,9,12H2,1-3H3,(H2,21,25,26).
What are the key properties of 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide?
2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 417.56 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 40743311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).