4-[[5-(2-carboxylatoethenyl)-2,3-dimethoxyphenyl]sulfonylamino]benzoate

C18H15NO8S-2 — CID 4750831

IUPAC4-[[5-(2-carboxylatoethenyl)-2,3-dimethoxyphenyl]sulfonylamino]benzoate
SMILESCOc1cc(C=CC(=O)[O-])cc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)c1OC
InChIInChI=1S/C18H17NO8S/c1-26-14-9-11(3-8-16(20)21)10-15(17(14)27-2)28(24,25)19-13-6-4-12(5-7-13)18(22)23/h3-10,19H,1-2H3,(H,20,21)(H,22,23)/p-2
InChIKeyWIFPZDZJNRLTLB-UHFFFAOYSA-L
MW405.38 g/mol
LogP-0.37
Rot. Bonds8

About 4-[[5-(2-carboxylatoethenyl)-2,3-dimethoxyphenyl]sulfonylamino]benzoate

4-[[5-(2-carboxylatoethenyl)-2,3-dimethoxyphenyl]sulfonylamino]benzoate (PubChem CID 4750831) has the molecular formula C18H15NO8S-2 and a molecular weight of 405.38 g/mol. Its IUPAC name is 4-[[5-(2-carboxylatoethenyl)-2,3-dimethoxyphenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Name4-[[5-(2-carboxylatoethenyl)-2,3-dimethoxyphenyl]sulfonylamino]benzoate
PubChem CID4750831
Molecular FormulaC18H15NO8S-2
Molecular Weight405.38 g/mol
Exact Mass405.05
IUPAC Name4-[[5-(2-carboxylatoethenyl)-2,3-dimethoxyphenyl]sulfonylamino]benzoate
SMILESCOc1cc(C=CC(=O)[O-])cc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)c1OC
InChIInChI=1S/C18H17NO8S/c1-26-14-9-11(3-8-16(20)21)10-15(17(14)27-2)28(24,25)19-13-6-4-12(5-7-13)18(22)23/h3-10,19H,1-2H3,(H,20,21)(H,22,23)/p-2
InChIKeyWIFPZDZJNRLTLB-UHFFFAOYSA-L
XLogP-0.37
TPSA144.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-[(E)-2-carboxylatoethenyl]-2,3-dimethoxyphenyl]sulfonylamino]benzoate
CID 6200513
methyl (E)-3-[3-[(6-chloro-3-pyridinyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate
CID 56532190
4-[(5-fluoro-2-methoxyphenyl)sulfonylamino]benzoate
CID 7312195
3-[3,4-dimethoxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4830724
4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid
CID 1118035
(E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 30284590
(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2414116
(E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26657138
methyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate
CID 47081369
(E)-3-[3-[[3-[(4-chlorophenyl)sulfamoyl]-4-morpholin-4-ylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 6218117
(E)-3-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]prop-2-enoate
CID 2445207
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-carboxylatoethenyl)-2,3-dimethoxyphenyl]sulfonylamino]benzoate?
The IUPAC name of 4-[[5-(2-carboxylatoethenyl)-2,3-dimethoxyphenyl]sulfonylamino]benzoate (CID 4750831) is 4-[[5-(2-carboxylatoethenyl)-2,3-dimethoxyphenyl]sulfonylamino]benzoate.
What is the SMILES notation for 4-[[5-(2-carboxylatoethenyl)-2,3-dimethoxyphenyl]sulfonylamino]benzoate?
The canonical SMILES for 4-[[5-(2-carboxylatoethenyl)-2,3-dimethoxyphenyl]sulfonylamino]benzoate is COc1cc(C=CC(=O)[O-])cc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)c1OC.
What is the InChIKey of 4-[[5-(2-carboxylatoethenyl)-2,3-dimethoxyphenyl]sulfonylamino]benzoate?
The InChIKey is WIFPZDZJNRLTLB-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H17NO8S/c1-26-14-9-11(3-8-16(20)21)10-15(17(14)27-2)28(24,25)19-13-6-4-12(5-7-13)18(22)23/h3-10,19H,1-2H3,(H,20,21)(H,22,23)/p-2.
What are the key properties of 4-[[5-(2-carboxylatoethenyl)-2,3-dimethoxyphenyl]sulfonylamino]benzoate?
4-[[5-(2-carboxylatoethenyl)-2,3-dimethoxyphenyl]sulfonylamino]benzoate has a molecular weight of 405.38 g/mol, XLogP of -0.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-carboxylatoethenyl)-2,3-dimethoxyphenyl]sulfonylamino]benzoate is sourced from PubChem (CID 4750831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).