3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-methoxyphenyl)propanoic acid

C23H21N3O5S — CID 11626589

IUPAC3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)n2cnc3cc(NS(=O)(=O)c4ccccc4)ccc32)cc1
InChIInChI=1S/C23H21N3O5S/c1-31-18-10-7-16(8-11-18)22(14-23(27)28)26-15-24-20-13-17(9-12-21(20)26)25-32(29,30)19-5-3-2-4-6-19/h2-13,15,22,25H,14H2,1H3,(H,27,28)
InChIKeyOWMYNCPEEQQBPU-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.91
Rot. Bonds8

About 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-methoxyphenyl)propanoic acid

3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 11626589) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-methoxyphenyl)propanoic acid
PubChem CID11626589
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)n2cnc3cc(NS(=O)(=O)c4ccccc4)ccc32)cc1
InChIInChI=1S/C23H21N3O5S/c1-31-18-10-7-16(8-11-18)22(14-23(27)28)26-15-24-20-13-17(9-12-21(20)26)25-32(29,30)19-5-3-2-4-6-19/h2-13,15,22,25H,14H2,1H3,(H,27,28)
InChIKeyOWMYNCPEEQQBPU-UHFFFAOYSA-N
XLogP3.91
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-phenylpropanoic acid
CID 11668964
methyl 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-phenylphenyl)propanoate
CID 58653660
3-[5-[[2-(4-methoxyphenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67353897
3-[5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 11532253
3-[5-[(2-methylbenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67353581
3-[5-(benzylcarbamoylamino)benzimidazol-1-yl]-3-phenylpropanoic acid
CID 11604030
3-(5-aminobenzimidazol-1-yl)-3-naphthalen-2-ylpropanoic acid
CID 11681496
N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-4-methylbenzenesulfonamide
CID 1097865
3-[5-[(5-chloro-2-hydroxybenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67353362
3-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
CID 82498137
3-[6-[(2-naphthalen-2-yloxyacetyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67351878
3-[5-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 91102710

Frequently Asked Questions

What is the IUPAC name of 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-methoxyphenyl)propanoic acid (CID 11626589) is 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C(CC(=O)O)n2cnc3cc(NS(=O)(=O)c4ccccc4)ccc32)cc1.
What is the InChIKey of 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is OWMYNCPEEQQBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-31-18-10-7-16(8-11-18)22(14-23(27)28)26-15-24-20-13-17(9-12-21(20)26)25-32(29,30)19-5-3-2-4-6-19/h2-13,15,22,25H,14H2,1H3,(H,27,28).
What are the key properties of 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-methoxyphenyl)propanoic acid?
3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 451.50 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzenesulfonamido)benzimidazol-1-yl]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 11626589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).