1-(4-butoxyphenyl)sulfonyl-2-methylbenzimidazole

C18H20N2O3S — CID 2252413

IUPAC1-(4-butoxyphenyl)sulfonyl-2-methylbenzimidazole
SMILESCCCCOc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1
InChIInChI=1S/C18H20N2O3S/c1-3-4-13-23-15-9-11-16(12-10-15)24(21,22)20-14(2)19-17-7-5-6-8-18(17)20/h5-12H,3-4,13H2,1-2H3
InChIKeyHGWSFJFLMCAGJC-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.76
Rot. Bonds6

About 1-(4-butoxyphenyl)sulfonyl-2-methylbenzimidazole

1-(4-butoxyphenyl)sulfonyl-2-methylbenzimidazole (PubChem CID 2252413) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)sulfonyl-2-methylbenzimidazole.

Molecular Properties

Compound Name1-(4-butoxyphenyl)sulfonyl-2-methylbenzimidazole
PubChem CID2252413
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name1-(4-butoxyphenyl)sulfonyl-2-methylbenzimidazole
SMILESCCCCOc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1
InChIInChI=1S/C18H20N2O3S/c1-3-4-13-23-15-9-11-16(12-10-15)24(21,22)20-14(2)19-17-7-5-6-8-18(17)20/h5-12H,3-4,13H2,1-2H3
InChIKeyHGWSFJFLMCAGJC-UHFFFAOYSA-N
XLogP3.76
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)sulfonyl-2-methylbenzimidazole?
The IUPAC name of 1-(4-butoxyphenyl)sulfonyl-2-methylbenzimidazole (CID 2252413) is 1-(4-butoxyphenyl)sulfonyl-2-methylbenzimidazole.
What is the SMILES notation for 1-(4-butoxyphenyl)sulfonyl-2-methylbenzimidazole?
The canonical SMILES for 1-(4-butoxyphenyl)sulfonyl-2-methylbenzimidazole is CCCCOc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)sulfonyl-2-methylbenzimidazole?
The InChIKey is HGWSFJFLMCAGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-3-4-13-23-15-9-11-16(12-10-15)24(21,22)20-14(2)19-17-7-5-6-8-18(17)20/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 1-(4-butoxyphenyl)sulfonyl-2-methylbenzimidazole?
1-(4-butoxyphenyl)sulfonyl-2-methylbenzimidazole has a molecular weight of 344.44 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)sulfonyl-2-methylbenzimidazole is sourced from PubChem (CID 2252413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).