3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid

C17H17NO6S — CID 67019607

IUPAC3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C=CC(=O)O)cc2)cc1OC
InChIInChI=1S/C17H17NO6S/c1-23-15-9-8-14(11-16(15)24-2)25(21,22)18-13-6-3-12(4-7-13)5-10-17(19)20/h3-11,18H,1-2H3,(H,19,20)
InChIKeyPNTBEODZAXNDGM-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.60
Rot. Bonds7

About 3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid

3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid (PubChem CID 67019607) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is 3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid
PubChem CID67019607
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C=CC(=O)O)cc2)cc1OC
InChIInChI=1S/C17H17NO6S/c1-23-15-9-8-14(11-16(15)24-2)25(21,22)18-13-6-3-12(4-7-13)5-10-17(19)20/h3-11,18H,1-2H3,(H,19,20)
InChIKeyPNTBEODZAXNDGM-UHFFFAOYSA-N
XLogP2.60
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019506
(E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2345488
4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]benzoic acid
CID 1118035
3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019619
3-[4-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4533150
3-[4-[(4-phenylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4844260
3-[4-[(4-phenylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019636
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 2290578
(E)-4-[4-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]-N-hydroxybut-3-enamide
CID 87693204
3,4-dimethoxy-N-[4-(4-methylanilino)phenyl]benzenesulfonamide
CID 112986058
3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 4659269
3,4-dimethoxy-N-[4-(prop-2-enylamino)phenyl]benzenesulfonamide
CID 112980172

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid (CID 67019607) is 3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid is COc1ccc(S(=O)(=O)Nc2ccc(C=CC(=O)O)cc2)cc1OC.
What is the InChIKey of 3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The InChIKey is PNTBEODZAXNDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-23-15-9-8-14(11-16(15)24-2)25(21,22)18-13-6-3-12(4-7-13)5-10-17(19)20/h3-11,18H,1-2H3,(H,19,20).
What are the key properties of 3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid has a molecular weight of 363.39 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 67019607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).