(E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid

C19H17NO6S — CID 30284590

IUPAC(E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESC#Cc1cccc(NS(=O)(=O)c2cc(/C=C/C(=O)O)cc(OC)c2OC)c1
InChIInChI=1S/C19H17NO6S/c1-4-13-6-5-7-15(10-13)20-27(23,24)17-12-14(8-9-18(21)22)11-16(25-2)19(17)26-3/h1,5-12,20H,2-3H3,(H,21,22)/b9-8+
InChIKeyKJIWAQQSMJOTMN-CMDGGOBGSA-N
MW387.41 g/mol
LogP2.58
Rot. Bonds7

About (E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid

(E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid (PubChem CID 30284590) has the molecular formula C19H17NO6S and a molecular weight of 387.41 g/mol. Its IUPAC name is (E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
PubChem CID30284590
Molecular FormulaC19H17NO6S
Molecular Weight387.41 g/mol
Exact Mass387.08
IUPAC Name(E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
SMILESC#Cc1cccc(NS(=O)(=O)c2cc(/C=C/C(=O)O)cc(OC)c2OC)c1
InChIInChI=1S/C19H17NO6S/c1-4-13-6-5-7-15(10-13)20-27(23,24)17-12-14(8-9-18(21)22)11-16(25-2)19(17)26-3/h1,5-12,20H,2-3H3,(H,21,22)/b9-8+
InChIKeyKJIWAQQSMJOTMN-CMDGGOBGSA-N
XLogP2.58
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3,4-dimethoxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4830724
(E)-3-[3,4-dimethoxy-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
CID 39000645
(E)-N-(3-ethynylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 51330036
N-(3-ethynylphenyl)-2-methoxybenzenesulfonamide
CID 47141612
(E)-3-[3,4-dimethoxy-5-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2086855
(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-carboxylatoethenyl]-2,3-dimethoxyphenyl]sulfonylamino]benzoate
CID 6200513
4-[[5-(2-carboxylatoethenyl)-2,3-dimethoxyphenyl]sulfonylamino]benzoate
CID 4750831
3-[3-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019506
(E)-3-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)prop-2-enamide
CID 30779152
(E)-3-[3-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 6216488
4-[(3-ethynylphenyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62804129

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid (CID 30284590) is (E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid is C#Cc1cccc(NS(=O)(=O)c2cc(/C=C/C(=O)O)cc(OC)c2OC)c1.
What is the InChIKey of (E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
The InChIKey is KJIWAQQSMJOTMN-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H17NO6S/c1-4-13-6-5-7-15(10-13)20-27(23,24)17-12-14(8-9-18(21)22)11-16(25-2)19(17)26-3/h1,5-12,20H,2-3H3,(H,21,22)/b9-8+.
What are the key properties of (E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid?
(E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid has a molecular weight of 387.41 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 30284590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).