3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide

C21H18Cl2N4O3S — CID 4110930

IUPAC3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C=Cc3c(Cl)cccc3Cl)cc2)n1
InChIInChI=1S/C21H18Cl2N4O3S/c1-13-12-14(2)25-21(24-13)27-31(29,30)16-8-6-15(7-9-16)26-20(28)11-10-17-18(22)4-3-5-19(17)23/h3-12H,1-2H3,(H,26,28)(H,24,25,27)
InChIKeyXYAZRNLFFSTOEA-UHFFFAOYSA-N
MW477.37 g/mol
LogP4.85
Rot. Bonds6

About 3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide

3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide (PubChem CID 4110930) has the molecular formula C21H18Cl2N4O3S and a molecular weight of 477.37 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
PubChem CID4110930
Molecular FormulaC21H18Cl2N4O3S
Molecular Weight477.37 g/mol
Exact Mass476.05
IUPAC Name3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C=Cc3c(Cl)cccc3Cl)cc2)n1
InChIInChI=1S/C21H18Cl2N4O3S/c1-13-12-14(2)25-21(24-13)27-31(29,30)16-8-6-15(7-9-16)26-20(28)11-10-17-18(22)4-3-5-19(17)23/h3-12H,1-2H3,(H,26,28)(H,24,25,27)
InChIKeyXYAZRNLFFSTOEA-UHFFFAOYSA-N
XLogP4.85
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide
CID 6012467
3-(2,6-dichlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
CID 4085162
(E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 1106549
4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobut-2-enoic acid
CID 1106551
(E)-3-(2-chloro-6-fluorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
CID 1291564
2-N,6-N-bis[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]pyridine-2,6-dicarboxamide
CID 4054283
4-[(2,6-dichlorophenyl)methylsulfonylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 92674544
(E)-3-(2,3-dichlorophenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 55334572
7-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-1H-indole-2-carboxamide
CID 108791702
2,5-dichloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 1010695
1-N,2-N-bis[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,2-dicarboxamide
CID 4549702
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]hexanamide
CID 4180072

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide (CID 4110930) is 3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C=Cc3c(Cl)cccc3Cl)cc2)n1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide?
The InChIKey is XYAZRNLFFSTOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O3S/c1-13-12-14(2)25-21(24-13)27-31(29,30)16-8-6-15(7-9-16)26-20(28)11-10-17-18(22)4-3-5-19(17)23/h3-12H,1-2H3,(H,26,28)(H,24,25,27).
What are the key properties of 3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide?
3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide has a molecular weight of 477.37 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 4110930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).