1-(3-methyl-4-pentoxyphenyl)sulfonylbenzimidazole

C19H22N2O3S — CID 35201738

IUPAC1-(3-methyl-4-pentoxyphenyl)sulfonylbenzimidazole
SMILESCCCCCOc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1C
InChIInChI=1S/C19H22N2O3S/c1-3-4-7-12-24-19-11-10-16(13-15(19)2)25(22,23)21-14-20-17-8-5-6-9-18(17)21/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3
InChIKeyPDPCYKQFNCIAJF-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.15
Rot. Bonds7

About 1-(3-methyl-4-pentoxyphenyl)sulfonylbenzimidazole

1-(3-methyl-4-pentoxyphenyl)sulfonylbenzimidazole (PubChem CID 35201738) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-(3-methyl-4-pentoxyphenyl)sulfonylbenzimidazole.

Molecular Properties

Compound Name1-(3-methyl-4-pentoxyphenyl)sulfonylbenzimidazole
PubChem CID35201738
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name1-(3-methyl-4-pentoxyphenyl)sulfonylbenzimidazole
SMILESCCCCCOc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1C
InChIInChI=1S/C19H22N2O3S/c1-3-4-7-12-24-19-11-10-16(13-15(19)2)25(22,23)21-14-20-17-8-5-6-9-18(17)21/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3
InChIKeyPDPCYKQFNCIAJF-UHFFFAOYSA-N
XLogP4.15
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.15
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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Related Compounds

1-(4-Methoxy-3-methylphenyl)sulfonyl-5,6-dimethylbenzimidazole
CID 673991
1-[(4-Methoxy-2,5-dimethylphenyl)sulfonyl]-4-methyl-2-phenylimidazole
CID 2983776
1-(4-Ethoxyphenyl)sulfonylbenzimidazole
CID 846993
1-(2-Ethoxy-5-methylphenyl)sulfonylbenzimidazole
CID 850116
1-(5-Fluoro-2-methoxyphenyl)sulfonylbenzimidazole
CID 1583575
1-(4-Methoxyphenyl)sulfonylbenzimidazole;hydrochloride
CID 23724233
1-[4-(2-Methylphenoxy)butyl]benzimidazole
CID 2129703
1-Methyl-2-o-tolyloxymethyl-1H-benzoimidazole
CID 678642
1-(2-Methoxy-5-methylphenyl)sulfonylbenzimidazole
CID 686062
1-(3,4-Dimethoxy-benzenesulfonyl)-1H-benzoimidazole
CID 684712
N-(2-ethoxybenzyl)-1-methyl-1H-benzimidazol-2-amine
CID 977700
1-(4-Ethoxy-benzenesulfonyl)-5,6-dimethyl-1H-benzoimidazole
CID 645879

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-pentoxyphenyl)sulfonylbenzimidazole?
The IUPAC name of 1-(3-methyl-4-pentoxyphenyl)sulfonylbenzimidazole (CID 35201738) is 1-(3-methyl-4-pentoxyphenyl)sulfonylbenzimidazole.
What is the SMILES notation for 1-(3-methyl-4-pentoxyphenyl)sulfonylbenzimidazole?
The canonical SMILES for 1-(3-methyl-4-pentoxyphenyl)sulfonylbenzimidazole is CCCCCOc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1C.
What is the InChIKey of 1-(3-methyl-4-pentoxyphenyl)sulfonylbenzimidazole?
The InChIKey is PDPCYKQFNCIAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-3-4-7-12-24-19-11-10-16(13-15(19)2)25(22,23)21-14-20-17-8-5-6-9-18(17)21/h5-6,8-11,13-14H,3-4,7,12H2,1-2H3.
What are the key properties of 1-(3-methyl-4-pentoxyphenyl)sulfonylbenzimidazole?
1-(3-methyl-4-pentoxyphenyl)sulfonylbenzimidazole has a molecular weight of 358.46 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-pentoxyphenyl)sulfonylbenzimidazole is sourced from PubChem (CID 35201738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).