(E)-3-[3,4-dimethoxy-5-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid

C23H21NO6S2 — CID 2086855

IUPAC(E)-3-[3,4-dimethoxy-5-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)c1OC
InChIInChI=1S/C23H21NO6S2/c1-29-19-14-16(12-13-22(25)26)15-21(23(19)30-2)32(27,28)24-18-10-6-7-11-20(18)31-17-8-4-3-5-9-17/h3-15,24H,1-2H3,(H,25,26)/b13-12+
InChIKeyUUCMWFPKLLHRBF-OUKQBFOZSA-N
MW471.56 g/mol
LogP4.75
Rot. Bonds9

About (E)-3-[3,4-dimethoxy-5-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid

(E)-3-[3,4-dimethoxy-5-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 2086855) has the molecular formula C23H21NO6S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is (E)-3-[3,4-dimethoxy-5-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,4-dimethoxy-5-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID2086855
Molecular FormulaC23H21NO6S2
Molecular Weight471.56 g/mol
Exact Mass471.08
IUPAC Name(E)-3-[3,4-dimethoxy-5-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)c1OC
InChIInChI=1S/C23H21NO6S2/c1-29-19-14-16(12-13-22(25)26)15-21(23(19)30-2)32(27,28)24-18-10-6-7-11-20(18)31-17-8-4-3-5-9-17/h3-15,24H,1-2H3,(H,25,26)/b13-12+
InChIKeyUUCMWFPKLLHRBF-OUKQBFOZSA-N
XLogP4.75
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-methyl-N-(2-phenylsulfanylphenyl)benzenesulfonamide
CID 1241942
(E)-3-[3-[(3-ethynylphenyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 30284590
3-[3,4-dimethoxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 4830724
(E)-3-[3-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 6216488
(Z)-3-[3,4-dimethoxy-5-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enoic acid
CID 2089032
methyl (E)-3-[3,4-dimethoxy-5-[[(2S)-3-methylbutan-2-yl]sulfamoyl]phenyl]prop-2-enoate
CID 52510179
(E)-3-[3,4-dimethoxy-5-[[3-(2-methylpyrimidin-4-yl)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
CID 39000645
methyl (E)-3-[3-(tert-butylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoate
CID 47081369
4-[[5-[(E)-2-carboxylatoethenyl]-2,3-dimethoxyphenyl]sulfonylamino]benzoate
CID 6200513
4-[[5-(2-carboxylatoethenyl)-2,3-dimethoxyphenyl]sulfonylamino]benzoate
CID 4750831
methyl (E)-3-[3,4-dimethoxy-5-(3-methylbutylsulfamoyl)phenyl]prop-2-enoate
CID 47081370
methyl (E)-3-[3-[(6-chloro-3-pyridinyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoate
CID 56532190

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,4-dimethoxy-5-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,4-dimethoxy-5-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid (CID 2086855) is (E)-3-[3,4-dimethoxy-5-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,4-dimethoxy-5-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,4-dimethoxy-5-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)c1OC.
What is the InChIKey of (E)-3-[3,4-dimethoxy-5-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is UUCMWFPKLLHRBF-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H21NO6S2/c1-29-19-14-16(12-13-22(25)26)15-21(23(19)30-2)32(27,28)24-18-10-6-7-11-20(18)31-17-8-4-3-5-9-17/h3-15,24H,1-2H3,(H,25,26)/b13-12+.
What are the key properties of (E)-3-[3,4-dimethoxy-5-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
(E)-3-[3,4-dimethoxy-5-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 471.56 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-dimethoxy-5-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 2086855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).