3-(4-methoxyphenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide

C21H20N4O4S — CID 1312196

IUPAC3-(4-methoxyphenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1
InChIInChI=1S/C21H20N4O4S/c1-15-13-14-22-21(23-15)25-30(27,28)19-10-6-17(7-11-19)24-20(26)12-5-16-3-8-18(29-2)9-4-16/h3-14H,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyAIWYXYKHYTXODO-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.25
Rot. Bonds7

About 3-(4-methoxyphenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide

3-(4-methoxyphenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide (PubChem CID 1312196) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
PubChem CID1312196
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name3-(4-methoxyphenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1
InChIInChI=1S/C21H20N4O4S/c1-15-13-14-22-21(23-15)25-30(27,28)19-10-6-17(7-11-19)24-20(26)12-5-16-3-8-18(29-2)9-4-16/h3-14H,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyAIWYXYKHYTXODO-UHFFFAOYSA-N
XLogP3.25
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 3364954
3-(4-fluorophenyl)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 4276239
(E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 1106549
2-(3,5-dimethoxyphenoxy)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 92681019
(E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227386
N-[4-[[4-[2-(4-methoxyphenyl)ethenyl]pyrimidin-2-yl]sulfamoyl]phenyl]-2-methylpropanamide
CID 71950843
(E)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186907
3-(4-butoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
CID 2792103
N-[4-(dimethylsulfamoyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3316575
4-[2-(4-methoxyphenoxy)ethylsulfonylamino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 90518474
N-[4-(diethylsulfamoyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1293099
(E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227042

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide (CID 1312196) is 3-(4-methoxyphenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide is COc1ccc(C=CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide?
The InChIKey is AIWYXYKHYTXODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-15-13-14-22-21(23-15)25-30(27,28)19-10-6-17(7-11-19)24-20(26)12-5-16-3-8-18(29-2)9-4-16/h3-14H,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of 3-(4-methoxyphenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide?
3-(4-methoxyphenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide has a molecular weight of 424.48 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 1312196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).