methyl 3-[3-acetyl-5-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate

C19H19NO5S — CID 54423346

IUPACmethyl 3-[3-acetyl-5-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc(NS(=O)(=O)c2ccc(C)cc2)cc(C(C)=O)c1
InChIInChI=1S/C19H19NO5S/c1-13-4-7-18(8-5-13)26(23,24)20-17-11-15(6-9-19(22)25-3)10-16(12-17)14(2)21/h4-12,20H,1-3H3
InChIKeyWCIQMTZYVRGWAC-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.18
Rot. Bonds6

About methyl 3-[3-acetyl-5-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate

methyl 3-[3-acetyl-5-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate (PubChem CID 54423346) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl 3-[3-acetyl-5-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-acetyl-5-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate
PubChem CID54423346
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Namemethyl 3-[3-acetyl-5-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cc(NS(=O)(=O)c2ccc(C)cc2)cc(C(C)=O)c1
InChIInChI=1S/C19H19NO5S/c1-13-4-7-18(8-5-13)26(23,24)20-17-11-15(6-9-19(22)25-3)10-16(12-17)14(2)21/h4-12,20H,1-3H3
InChIKeyWCIQMTZYVRGWAC-UHFFFAOYSA-N
XLogP3.18
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[3-acetyl-5-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate 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 3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 67019511
methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate
CID 67019618
(E)-N-hydroxy-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 10914552
methyl (E)-3-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 20780474
dipropan-2-yl 5-[(4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773030
4-chloro-N-[3-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl]benzenesulfonamide
CID 164991541
methyl 3-[3-[(3-fluorophenyl)sulfamoyl]phenyl]prop-2-enoate
CID 67019528
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate
CID 59145590
3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid
CID 169371114
(E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 22492405
methyl (E)-3-[3-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate
CID 155135938

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-acetyl-5-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[3-acetyl-5-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate (CID 54423346) is methyl 3-[3-acetyl-5-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-acetyl-5-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-acetyl-5-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate is COC(=O)C=Cc1cc(NS(=O)(=O)c2ccc(C)cc2)cc(C(C)=O)c1.
What is the InChIKey of methyl 3-[3-acetyl-5-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate?
The InChIKey is WCIQMTZYVRGWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-13-4-7-18(8-5-13)26(23,24)20-17-11-15(6-9-19(22)25-3)10-16(12-17)14(2)21/h4-12,20H,1-3H3.
What are the key properties of methyl 3-[3-acetyl-5-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate?
methyl 3-[3-acetyl-5-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate has a molecular weight of 373.43 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-acetyl-5-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 54423346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).