3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]prop-2-enamide

C18H22N2O4S2 — CID 78794176

IUPAC3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]prop-2-enamide
SMILESCNS(=O)(=O)c1cc(C=CC(=O)N(C)Cc2sccc2C)ccc1OC
InChIInChI=1S/C18H22N2O4S2/c1-13-9-10-25-16(13)12-20(3)18(21)8-6-14-5-7-15(24-4)17(11-14)26(22,23)19-2/h5-11,19H,12H2,1-4H3
InChIKeyDBTDTKDZVJEQGN-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.65
Rot. Bonds7

About 3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]prop-2-enamide

3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]prop-2-enamide (PubChem CID 78794176) has the molecular formula C18H22N2O4S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]prop-2-enamide
PubChem CID78794176
Molecular FormulaC18H22N2O4S2
Molecular Weight394.52 g/mol
Exact Mass394.10
IUPAC Name3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]prop-2-enamide
SMILESCNS(=O)(=O)c1cc(C=CC(=O)N(C)Cc2sccc2C)ccc1OC
InChIInChI=1S/C18H22N2O4S2/c1-13-9-10-25-16(13)12-20(3)18(21)8-6-14-5-7-15(24-4)17(11-14)26(22,23)19-2/h5-11,19H,12H2,1-4H3
InChIKeyDBTDTKDZVJEQGN-UHFFFAOYSA-N
XLogP2.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(furan-2-ylmethyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 31833911
(E)-N-[(2,4-dimethylphenyl)methyl]-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-N-methylprop-2-enamide
CID 9228023
N-[4-methoxy-3-[methyl-[(3-methylthiophen-2-yl)methyl]sulfamoyl]phenyl]acetamide
CID 9406654
3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 55526444
3-(3-hydroxy-4-methoxyphenyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)prop-2-enamide
CID 127265721
N,2-dimethyl-5-(methylsulfamoyl)-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 51328637
(E)-N-(3-ethoxypropyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 46798919
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 32931698
3-[3-[[(Z)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoyl]amino]phenoxy]propanamide
CID 97435163
(E)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 46565175
[2-(4-tert-butylanilino)-2-oxoethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 32502775
1,3-dimethyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 115169307

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]prop-2-enamide?
The IUPAC name of 3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]prop-2-enamide (CID 78794176) is 3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for 3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]prop-2-enamide?
The canonical SMILES for 3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]prop-2-enamide is CNS(=O)(=O)c1cc(C=CC(=O)N(C)Cc2sccc2C)ccc1OC.
What is the InChIKey of 3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]prop-2-enamide?
The InChIKey is DBTDTKDZVJEQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S2/c1-13-9-10-25-16(13)12-20(3)18(21)8-6-14-5-7-15(24-4)17(11-14)26(22,23)19-2/h5-11,19H,12H2,1-4H3.
What are the key properties of 3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]prop-2-enamide?
3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]prop-2-enamide has a molecular weight of 394.52 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 78794176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).