3-[4-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid

C20H22N2O8S2 — CID 4533150

IUPAC3-[4-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C=CC(=O)O)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H22N2O8S2/c1-29-18-8-5-16(14-19(18)32(27,28)22-10-12-30-13-11-22)21-31(25,26)17-6-2-15(3-7-17)4-9-20(23)24/h2-9,14,21H,10-13H2,1H3,(H,23,24)
InChIKeyJJTVSIHUUBUTSD-UHFFFAOYSA-N
MW482.54 g/mol
LogP1.61
Rot. Bonds8

About 3-[4-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid

3-[4-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 4533150) has the molecular formula C20H22N2O8S2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 3-[4-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID4533150
Molecular FormulaC20H22N2O8S2
Molecular Weight482.54 g/mol
Exact Mass482.08
IUPAC Name3-[4-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C=CC(=O)O)cc2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H22N2O8S2/c1-29-18-8-5-16(14-19(18)32(27,28)22-10-12-30-13-11-22)21-31(25,26)17-6-2-15(3-7-17)4-9-20(23)24/h2-9,14,21H,10-13H2,1H3,(H,23,24)
InChIKeyJJTVSIHUUBUTSD-UHFFFAOYSA-N
XLogP1.61
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]benzoic acid
CID 5176528
4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 100539420
3-chloro-4-fluoro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 42992279
N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-4-(3-methylbutyl)benzenesulfonamide
CID 30953534
N-[5-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]-2-methylsulfanylphenyl]acetamide
CID 100501916
3-[4-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 67019607
N-(4-bromophenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 3361660
(E)-N-(4-bromophenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2704846
N-(4-acetylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4853468
3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 5188502
N-(3,5-dimethylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71903951
3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
CID 71902676

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid (CID 4533150) is 3-[4-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid is COc1ccc(NS(=O)(=O)c2ccc(C=CC(=O)O)cc2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 3-[4-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is JJTVSIHUUBUTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O8S2/c1-29-18-8-5-16(14-19(18)32(27,28)22-10-12-30-13-11-22)21-31(25,26)17-6-2-15(3-7-17)4-9-20(23)24/h2-9,14,21H,10-13H2,1H3,(H,23,24).
What are the key properties of 3-[4-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid?
3-[4-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 482.54 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methoxy-3-morpholin-4-ylsulfonylphenyl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 4533150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).