1,3-diethyl-2-oxobenzimidazole-5-sulfonyl chloride

C11H13ClN2O3S — CID 82048446

IUPAC1,3-diethyl-2-oxobenzimidazole-5-sulfonyl chloride
SMILESCCn1c(=O)n(CC)c2cc(S(=O)(=O)Cl)ccc21
InChIInChI=1S/C11H13ClN2O3S/c1-3-13-9-6-5-8(18(12,16)17)7-10(9)14(4-2)11(13)15/h5-7H,3-4H2,1-2H3
InChIKeyROGCFUWDGQGGTC-UHFFFAOYSA-N
MW288.76 g/mol
LogP1.77
Rot. Bonds3

About 1,3-diethyl-2-oxobenzimidazole-5-sulfonyl chloride

1,3-diethyl-2-oxobenzimidazole-5-sulfonyl chloride (PubChem CID 82048446) has the molecular formula C11H13ClN2O3S and a molecular weight of 288.76 g/mol. Its IUPAC name is 1,3-diethyl-2-oxobenzimidazole-5-sulfonyl chloride.

Molecular Properties

Compound Name1,3-diethyl-2-oxobenzimidazole-5-sulfonyl chloride
PubChem CID82048446
Molecular FormulaC11H13ClN2O3S
Molecular Weight288.76 g/mol
Exact Mass288.03
IUPAC Name1,3-diethyl-2-oxobenzimidazole-5-sulfonyl chloride
SMILESCCn1c(=O)n(CC)c2cc(S(=O)(=O)Cl)ccc21
InChIInChI=1S/C11H13ClN2O3S/c1-3-13-9-6-5-8(18(12,16)17)7-10(9)14(4-2)11(13)15/h5-7H,3-4H2,1-2H3
InChIKeyROGCFUWDGQGGTC-UHFFFAOYSA-N
XLogP1.77
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-diethyl-2-oxo-N-phenylbenzimidazole-5-sulfonamide
CID 17252069
1-ethyl-2-methylbenzimidazole-5-sulfonyl chloride
CID 82500246
N-(3,4-difluorophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide
CID 17252079
1,3-diethyl-N-(2-methoxyphenyl)-2-oxobenzimidazole-5-sulfonamide
CID 17252071
1,3-diethyl-N-(3-fluoro-4-methylphenyl)-2-oxobenzimidazole-5-sulfonamide
CID 17252073
N,1,3-triethyl-2,4-dioxoquinazoline-6-sulfonamide
CID 4093912
phenyl 2-[6-(dimethylsulfamoyl)-3-ethyl-2-oxobenzimidazol-1-yl]ethanesulfonate
CID 30872740
1-ethyl-N,N-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxobenzimidazole-5-sulfonamide
CID 47024940
1-ethyl-3-methylindazole-6-sulfonyl chloride
CID 84729495
1-ethyl-3-(2-ethylsulfonylethyl)benzimidazol-2-one
CID 115663107
1-ethyl-2,3-dihydroindole-6-sulfonyl chloride
CID 55279318
5-(1-aminobutyl)-1,3-diethylbenzimidazol-2-one
CID 82174370

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-oxobenzimidazole-5-sulfonyl chloride?
The IUPAC name of 1,3-diethyl-2-oxobenzimidazole-5-sulfonyl chloride (CID 82048446) is 1,3-diethyl-2-oxobenzimidazole-5-sulfonyl chloride.
What is the SMILES notation for 1,3-diethyl-2-oxobenzimidazole-5-sulfonyl chloride?
The canonical SMILES for 1,3-diethyl-2-oxobenzimidazole-5-sulfonyl chloride is CCn1c(=O)n(CC)c2cc(S(=O)(=O)Cl)ccc21.
What is the InChIKey of 1,3-diethyl-2-oxobenzimidazole-5-sulfonyl chloride?
The InChIKey is ROGCFUWDGQGGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3S/c1-3-13-9-6-5-8(18(12,16)17)7-10(9)14(4-2)11(13)15/h5-7H,3-4H2,1-2H3.
What are the key properties of 1,3-diethyl-2-oxobenzimidazole-5-sulfonyl chloride?
1,3-diethyl-2-oxobenzimidazole-5-sulfonyl chloride has a molecular weight of 288.76 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-oxobenzimidazole-5-sulfonyl chloride is sourced from PubChem (CID 82048446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).