3-(2-formylprop-2-enylamino)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide

C19H19F3N2O4S — CID 156548919

IUPAC3-(2-formylprop-2-enylamino)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide
SMILESC=C(C=O)CNc1cc(S(=O)(=O)NC)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O4S/c1-13(11-25)10-24-17-9-16(29(26,27)23-2)6-7-18(17)28-12-14-4-3-5-15(8-14)19(20,21)22/h3-9,11,23-24H,1,10,12H2,2H3
InChIKeyQBEYPMJEEGGRBO-UHFFFAOYSA-N
MW428.43 g/mol
LogP3.36
Rot. Bonds9

About 3-(2-formylprop-2-enylamino)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide

3-(2-formylprop-2-enylamino)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide (PubChem CID 156548919) has the molecular formula C19H19F3N2O4S and a molecular weight of 428.43 g/mol. Its IUPAC name is 3-(2-formylprop-2-enylamino)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide.

Molecular Properties

Compound Name3-(2-formylprop-2-enylamino)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide
PubChem CID156548919
Molecular FormulaC19H19F3N2O4S
Molecular Weight428.43 g/mol
Exact Mass428.10
IUPAC Name3-(2-formylprop-2-enylamino)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide
SMILESC=C(C=O)CNc1cc(S(=O)(=O)NC)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O4S/c1-13(11-25)10-24-17-9-16(29(26,27)23-2)6-7-18(17)28-12-14-4-3-5-15(8-14)19(20,21)22/h3-9,11,23-24H,1,10,12H2,2H3
InChIKeyQBEYPMJEEGGRBO-UHFFFAOYSA-N
XLogP3.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-formylprop-2-enylamino)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide 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-cyano-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide
CID 156538666
3,4-diethoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 47009155
N-methyl-4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide
CID 52838841
6-methyl-3-[[3-(trifluoromethyl)phenyl]methoxy]pyridine-2-carbaldehyde
CID 78929099
5-(methylsulfamoyl)-2-[3-(trifluoromethyl)phenoxy]benzoic acid
CID 155342907
5-(methylsulfamoyl)-2-[3-(trifluoromethyl)phenoxy]benzamide
CID 155343062
1-ethyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627169
3-cyano-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzamide
CID 156549064
2-fluoro-4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 102132722
3-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 115955486
(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
CID 2341191
N-[[3-(trifluoromethyl)phenyl]methoxy]methanamine
CID 22356645

Frequently Asked Questions

What is the IUPAC name of 3-(2-formylprop-2-enylamino)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide?
The IUPAC name of 3-(2-formylprop-2-enylamino)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide (CID 156548919) is 3-(2-formylprop-2-enylamino)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide.
What is the SMILES notation for 3-(2-formylprop-2-enylamino)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide?
The canonical SMILES for 3-(2-formylprop-2-enylamino)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide is C=C(C=O)CNc1cc(S(=O)(=O)NC)ccc1OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(2-formylprop-2-enylamino)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide?
The InChIKey is QBEYPMJEEGGRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4S/c1-13(11-25)10-24-17-9-16(29(26,27)23-2)6-7-18(17)28-12-14-4-3-5-15(8-14)19(20,21)22/h3-9,11,23-24H,1,10,12H2,2H3.
What are the key properties of 3-(2-formylprop-2-enylamino)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide?
3-(2-formylprop-2-enylamino)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide has a molecular weight of 428.43 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-formylprop-2-enylamino)-N-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]benzenesulfonamide is sourced from PubChem (CID 156548919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).