4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid

C17H15NO7S — CID 1118035

IUPAC4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15NO7S/c1-25-14-8-2-11(3-9-16(19)20)10-15(14)26(23,24)18-13-6-4-12(5-7-13)17(21)22/h2-10,18H,1H3,(H,19,20)(H,21,22)/b9-3+
InChIKeyMPQBLNOMRNYVFE-YCRREMRBSA-N
MW377.37 g/mol
LogP2.29
Rot. Bonds7

About 4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid

4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid (PubChem CID 1118035) has the molecular formula C17H15NO7S and a molecular weight of 377.37 g/mol. Its IUPAC name is 4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid
PubChem CID1118035
Molecular FormulaC17H15NO7S
Molecular Weight377.37 g/mol
Exact Mass377.06
IUPAC Name4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15NO7S/c1-25-14-8-2-11(3-9-16(19)20)10-15(14)26(23,24)18-13-6-4-12(5-7-13)17(21)22/h2-10,18H,1H3,(H,19,20)(H,21,22)/b9-3+
InChIKeyMPQBLNOMRNYVFE-YCRREMRBSA-N
XLogP2.29
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid with MolForge

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Related Compounds

(Z)-3-[3-(tert-butylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
CID 2493130
(E)-3-[4-methoxy-3-[[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]sulfamoyl]phenyl]prop-2-enoic acid
CID 55814659
4-[(2-methoxy-5-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 15944042
3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019607
(E)-3-[3-[[(2R)-butan-2-yl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
CID 9160552
(E)-3-[3-[[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]-4-methoxyphenyl]prop-2-enoic acid
CID 55663076
3-[[4-(dimethylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 24580838
3-[[4-(tert-butylcarbamoyl)phenyl]sulfamoyl]-4-methoxybenzoic acid
CID 24663137
4-[(4-chloro-2,5-dimethoxyphenyl)sulfonylamino]benzoic acid
CID 15944041
4-[(4-methoxy-2,3-dimethylphenyl)sulfonylamino]benzoic acid
CID 15944036
4-[[5-(2-carboxyethenyl)-2-methoxyphenyl]sulfonylamino]butanoic acid
CID 2769939
4-methoxy-3-[(3-methylphenyl)sulfamoyl]benzoic acid
CID 1332709

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid (CID 1118035) is 4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid is COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid?
The InChIKey is MPQBLNOMRNYVFE-YCRREMRBSA-N. The full InChI is InChI=1S/C17H15NO7S/c1-25-14-8-2-11(3-9-16(19)20)10-15(14)26(23,24)18-13-6-4-12(5-7-13)17(21)22/h2-10,18H,1H3,(H,19,20)(H,21,22)/b9-3+.
What are the key properties of 4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid?
4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid has a molecular weight of 377.37 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 1118035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).