1-(benzenesulfonyl)-2-[4-(3-phenylpropoxy)phenyl]imidazole

C24H22N2O3S — CID 110531347

IUPAC1-(benzenesulfonyl)-2-[4-(3-phenylpropoxy)phenyl]imidazole
SMILESO=S(=O)(c1ccccc1)n1ccnc1-c1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C24H22N2O3S/c27-30(28,23-11-5-2-6-12-23)26-18-17-25-24(26)21-13-15-22(16-14-21)29-19-7-10-20-8-3-1-4-9-20/h1-6,8-9,11-18H,7,10,19H2
InChIKeyBEVBWQQUVQEGJC-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.80
Rot. Bonds8

About 1-(benzenesulfonyl)-2-[4-(3-phenylpropoxy)phenyl]imidazole

1-(benzenesulfonyl)-2-[4-(3-phenylpropoxy)phenyl]imidazole (PubChem CID 110531347) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[4-(3-phenylpropoxy)phenyl]imidazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[4-(3-phenylpropoxy)phenyl]imidazole
PubChem CID110531347
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name1-(benzenesulfonyl)-2-[4-(3-phenylpropoxy)phenyl]imidazole
SMILESO=S(=O)(c1ccccc1)n1ccnc1-c1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C24H22N2O3S/c27-30(28,23-11-5-2-6-12-23)26-18-17-25-24(26)21-13-15-22(16-14-21)29-19-7-10-20-8-3-1-4-9-20/h1-6,8-9,11-18H,7,10,19H2
InChIKeyBEVBWQQUVQEGJC-UHFFFAOYSA-N
XLogP4.80
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.80
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-(benzenesulfonyl)-2-(4-ethoxyphenyl)imidazole
CID 110537183
1-(benzenesulfonyl)-2-(4-propan-2-yloxyphenyl)imidazole
CID 110536342
2-(4-methylphenyl)-1-(4-methylphenyl)sulfonylimidazole
CID 110537991
1-(benzenesulfonyl)-2-(3-methylphenyl)imidazole
CID 110538672
1-(benzenesulfonyl)-2-[2-[(4-methylphenyl)methoxy]phenyl]imidazole
CID 110532187
2-(4-methylsulfonylphenyl)-1-(2-phenoxyethyl)imidazole
CID 56871314
1-(benzenesulfonyl)-2-(3-bromophenyl)imidazole
CID 110534917
1-(4-methoxyphenyl)sulfonyl-3-(4-phenylbutanoyl)imidazol-2-one
CID 8593954
1-(benzenesulfonyl)-2-(4-ethoxy-3-nitrophenyl)imidazole
CID 110534191
2-[4-(3-phenylpropoxy)phenyl]ethanamine;hydrochloride
CID 11680862
1-(benzenesulfonyl)-2-(2-ethoxy-3-methoxyphenyl)imidazole
CID 110535227
5,6-dimethyl-2-[4-(3-phenylpropoxy)phenyl]-1H-benzimidazole
CID 110535345

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[4-(3-phenylpropoxy)phenyl]imidazole?
The IUPAC name of 1-(benzenesulfonyl)-2-[4-(3-phenylpropoxy)phenyl]imidazole (CID 110531347) is 1-(benzenesulfonyl)-2-[4-(3-phenylpropoxy)phenyl]imidazole.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[4-(3-phenylpropoxy)phenyl]imidazole?
The canonical SMILES for 1-(benzenesulfonyl)-2-[4-(3-phenylpropoxy)phenyl]imidazole is O=S(=O)(c1ccccc1)n1ccnc1-c1ccc(OCCCc2ccccc2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-[4-(3-phenylpropoxy)phenyl]imidazole?
The InChIKey is BEVBWQQUVQEGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c27-30(28,23-11-5-2-6-12-23)26-18-17-25-24(26)21-13-15-22(16-14-21)29-19-7-10-20-8-3-1-4-9-20/h1-6,8-9,11-18H,7,10,19H2.
What are the key properties of 1-(benzenesulfonyl)-2-[4-(3-phenylpropoxy)phenyl]imidazole?
1-(benzenesulfonyl)-2-[4-(3-phenylpropoxy)phenyl]imidazole has a molecular weight of 418.52 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[4-(3-phenylpropoxy)phenyl]imidazole is sourced from PubChem (CID 110531347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).