3-[3,4-dimethoxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid

C18H17N3O7S — CID 4830724

IUPAC3-[3,4-dimethoxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1OC
InChIInChI=1S/C18H17N3O7S/c1-27-14-7-10(3-6-16(22)23)8-15(17(14)28-2)29(25,26)21-11-4-5-12-13(9-11)20-18(24)19-12/h3-9,21H,1-2H3,(H,22,23)(H2,19,20,24)
InChIKeyRAEXPPRJEAWATF-UHFFFAOYSA-N
MW419.42 g/mol
LogP1.77
Rot. Bonds7

About 3-[3,4-dimethoxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid

3-[3,4-dimethoxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 4830724) has the molecular formula C18H17N3O7S and a molecular weight of 419.42 g/mol. Its IUPAC name is 3-[3,4-dimethoxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3,4-dimethoxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID4830724
Molecular FormulaC18H17N3O7S
Molecular Weight419.42 g/mol
Exact Mass419.08
IUPAC Name3-[3,4-dimethoxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1OC
InChIInChI=1S/C18H17N3O7S/c1-27-14-7-10(3-6-16(22)23)8-15(17(14)28-2)29(25,26)21-11-4-5-12-13(9-11)20-18(24)19-12/h3-9,21H,1-2H3,(H,22,23)(H2,19,20,24)
InChIKeyRAEXPPRJEAWATF-UHFFFAOYSA-N
XLogP1.77
TPSA150.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 30284590
(E)-3-[3,4-dimethoxy-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
CID 39000645
(E)-3-[3,4-dimethoxy-5-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2086855
4-[[5-[(E)-2-carboxylatoethenyl]-2,3-dimethoxyphenyl]sulfonylamino]benzoate
CID 6200513
4-[[5-(2-carboxylatoethenyl)-2,3-dimethoxyphenyl]sulfonylamino]benzoate
CID 4750831
(E)-3-[3-[[3-[(4-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 6218117
4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid
CID 1118035
methyl (E)-3-[3-[(6-chloro-3-pyridinyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate
CID 56532190
(E)-3-[3-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 6216488
3-[3-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019506
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
CID 26690510
(E)-3-[3,4-dimethoxy-5-[3-(2-oxopyrrolidin-1-yl)propylsulfamoyl]phenyl]prop-2-enoic acid
CID 2473312

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dimethoxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3,4-dimethoxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid (CID 4830724) is 3-[3,4-dimethoxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3,4-dimethoxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3,4-dimethoxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid is COc1cc(C=CC(=O)O)cc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1OC.
What is the InChIKey of 3-[3,4-dimethoxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is RAEXPPRJEAWATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O7S/c1-27-14-7-10(3-6-16(22)23)8-15(17(14)28-2)29(25,26)21-11-4-5-12-13(9-11)20-18(24)19-12/h3-9,21H,1-2H3,(H,22,23)(H2,19,20,24).
What are the key properties of 3-[3,4-dimethoxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid?
3-[3,4-dimethoxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 419.42 g/mol, XLogP of 1.77, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dimethoxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 4830724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).