(1,3-diethyl-2H-benzimidazol-2-yl) 4-methylbenzenesulfonate

C18H22N2O3S — CID 174991999

IUPAC(1,3-diethyl-2H-benzimidazol-2-yl) 4-methylbenzenesulfonate
SMILESCCN1c2ccccc2N(CC)C1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22N2O3S/c1-4-19-16-8-6-7-9-17(16)20(5-2)18(19)23-24(21,22)15-12-10-14(3)11-13-15/h6-13,18H,4-5H2,1-3H3
InChIKeySUTNZZFSWWKFNZ-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.35
Rot. Bonds5

About (1,3-diethyl-2H-benzimidazol-2-yl) 4-methylbenzenesulfonate

(1,3-diethyl-2H-benzimidazol-2-yl) 4-methylbenzenesulfonate (PubChem CID 174991999) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is (1,3-diethyl-2H-benzimidazol-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,3-diethyl-2H-benzimidazol-2-yl) 4-methylbenzenesulfonate
PubChem CID174991999
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name(1,3-diethyl-2H-benzimidazol-2-yl) 4-methylbenzenesulfonate
SMILESCCN1c2ccccc2N(CC)C1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H22N2O3S/c1-4-19-16-8-6-7-9-17(16)20(5-2)18(19)23-24(21,22)15-12-10-14(3)11-13-15/h6-13,18H,4-5H2,1-3H3
InChIKeySUTNZZFSWWKFNZ-UHFFFAOYSA-N
XLogP3.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
[(3S,4S)-1-benzyl-4-(4-methylphenyl)sulfonyloxypyrrolidin-3-yl] 4-methylbenzenesulfonate
CID 98044880
CID 172832432
CID 172832432
(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 6602036
[2-[2-[1-(4-methylphenyl)sulfonyloxy-1H-inden-2-yl]ethyl]-1H-inden-1-yl] 4-methylbenzenesulfonate
CID 87921488
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
(4-methylphenyl)sulfonyl sulfate
CID 23103740
(1-tritylazetidin-3-yl) 4-methylbenzenesulfonate
CID 57425889
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
[(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate
CID 14063927
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091

Frequently Asked Questions

What is the IUPAC name of (1,3-diethyl-2H-benzimidazol-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1,3-diethyl-2H-benzimidazol-2-yl) 4-methylbenzenesulfonate (CID 174991999) is (1,3-diethyl-2H-benzimidazol-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1,3-diethyl-2H-benzimidazol-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1,3-diethyl-2H-benzimidazol-2-yl) 4-methylbenzenesulfonate is CCN1c2ccccc2N(CC)C1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1,3-diethyl-2H-benzimidazol-2-yl) 4-methylbenzenesulfonate?
The InChIKey is SUTNZZFSWWKFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-4-19-16-8-6-7-9-17(16)20(5-2)18(19)23-24(21,22)15-12-10-14(3)11-13-15/h6-13,18H,4-5H2,1-3H3.
What are the key properties of (1,3-diethyl-2H-benzimidazol-2-yl) 4-methylbenzenesulfonate?
(1,3-diethyl-2H-benzimidazol-2-yl) 4-methylbenzenesulfonate has a molecular weight of 346.45 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diethyl-2H-benzimidazol-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 174991999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).