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

C19H21NO6S — CID 67019612

IUPAC(E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(CCNS(=O)(=O)c2cccc(/C=C/C(=O)O)c2)cc1OC
InChIInChI=1S/C19H21NO6S/c1-25-17-8-6-15(13-18(17)26-2)10-11-20-27(23,24)16-5-3-4-14(12-16)7-9-19(21)22/h3-9,12-13,20H,10-11H2,1-2H3,(H,21,22)/b9-7+
InChIKeyAIWWOZLXMMRSOT-VQHVLOKHSA-N
MW391.45 g/mol
LogP2.32
Rot. Bonds9

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

(E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 67019612) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is (E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenyl]prop-2-enoic acid
PubChem CID67019612
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name(E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(CCNS(=O)(=O)c2cccc(/C=C/C(=O)O)c2)cc1OC
InChIInChI=1S/C19H21NO6S/c1-25-17-8-6-15(13-18(17)26-2)10-11-20-27(23,24)16-5-3-4-14(12-16)7-9-19(21)22/h3-9,12-13,20H,10-11H2,1-2H3,(H,21,22)/b9-7+
InChIKeyAIWWOZLXMMRSOT-VQHVLOKHSA-N
XLogP2.32
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.32
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

(E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid
CID 22492494
methyl 3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoate
CID 31701712
3-[3-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019506
3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907979
3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907873
5-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxybenzenesulfonamide
CID 25179868
3-[3-[[3-(methylamino)-3-oxopropyl]sulfamoyl]phenyl]prop-2-enoic acid
CID 76927143
3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019640
3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 76947502
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylbenzenesulfonamide
CID 19680884
5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid
CID 99984969
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 50837756

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenyl]prop-2-enoic acid (CID 67019612) is (E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenyl]prop-2-enoic acid is COc1ccc(CCNS(=O)(=O)c2cccc(/C=C/C(=O)O)c2)cc1OC.
What is the InChIKey of (E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is AIWWOZLXMMRSOT-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-25-17-8-6-15(13-18(17)26-2)10-11-20-27(23,24)16-5-3-4-14(12-16)7-9-19(21)22/h3-9,12-13,20H,10-11H2,1-2H3,(H,21,22)/b9-7+.
What are the key properties of (E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 391.45 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 67019612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).