methyl 4-[[2-[3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]phenoxy]methyl]benzoate

C26H25NO6S — CID 3951980

IUPACmethyl 4-[[2-[3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2C=CC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIInChI=1S/C26H25NO6S/c1-27(2)34(30,31)23-15-12-20(13-16-23)24(28)17-14-21-6-4-5-7-25(21)33-18-19-8-10-22(11-9-19)26(29)32-3/h4-17H,18H2,1-3H3
InChIKeyNXJKVLSBLHTNCR-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.20
Rot. Bonds9

About methyl 4-[[2-[3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]phenoxy]methyl]benzoate

methyl 4-[[2-[3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]phenoxy]methyl]benzoate (PubChem CID 3951980) has the molecular formula C26H25NO6S and a molecular weight of 479.55 g/mol. Its IUPAC name is methyl 4-[[2-[3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
PubChem CID3951980
Molecular FormulaC26H25NO6S
Molecular Weight479.55 g/mol
Exact Mass479.14
IUPAC Namemethyl 4-[[2-[3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2C=CC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIInChI=1S/C26H25NO6S/c1-27(2)34(30,31)23-15-12-20(13-16-23)24(28)17-14-21-6-4-5-7-25(21)33-18-19-8-10-22(11-9-19)26(29)32-3/h4-17H,18H2,1-3H3
InChIKeyNXJKVLSBLHTNCR-UHFFFAOYSA-N
XLogP4.20
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]phenoxy]methyl]benzoate 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

methyl 4-[[2-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7946195
methyl 4-[[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 7973176
4-[(2-formylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide
CID 10860151
4-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 6214366
4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4812918
4-[3-(2-fluorophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4041053
methyl 4-[[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzoate
CID 7946008
methyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate
CID 17391310
methyl 3-methoxy-4-[2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 70346485
methyl 4-[[2-[(methoxycarbonylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 2590045
methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
4-[(2Z)-2-[[2-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoate
CID 8893950

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]phenoxy]methyl]benzoate (CID 3951980) is methyl 4-[[2-[3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccccc2C=CC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The InChIKey is NXJKVLSBLHTNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6S/c1-27(2)34(30,31)23-15-12-20(13-16-23)24(28)17-14-21-6-4-5-7-25(21)33-18-19-8-10-22(11-9-19)26(29)32-3/h4-17H,18H2,1-3H3.
What are the key properties of methyl 4-[[2-[3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
methyl 4-[[2-[3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]phenoxy]methyl]benzoate has a molecular weight of 479.55 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 3951980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).