4-[[3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide

C19H14Cl2N4O3S — CID 1345083

IUPAC4-[[3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=C(C=CNc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H14Cl2N4O3S/c20-16-7-2-13(12-17(16)21)18(26)8-11-22-14-3-5-15(6-4-14)29(27,28)25-19-23-9-1-10-24-19/h1-12,22H,(H,23,24,25)
InChIKeyYYWXPSKNXWFWGG-UHFFFAOYSA-N
MW449.32 g/mol
LogP4.39
Rot. Bonds7

About 4-[[3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide

4-[[3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 1345083) has the molecular formula C19H14Cl2N4O3S and a molecular weight of 449.32 g/mol. Its IUPAC name is 4-[[3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID1345083
Molecular FormulaC19H14Cl2N4O3S
Molecular Weight449.32 g/mol
Exact Mass448.02
IUPAC Name4-[[3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=C(C=CNc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H14Cl2N4O3S/c20-16-7-2-13(12-17(16)21)18(26)8-11-22-14-3-5-15(6-4-14)29(27,28)25-19-23-9-1-10-24-19/h1-12,22H,(H,23,24,25)
InChIKeyYYWXPSKNXWFWGG-UHFFFAOYSA-N
XLogP4.39
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 54.39
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

4-[[(E)-3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 2299019
(Z)-3-(3-chloroanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 20786873
4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 46763644
3,4-dichloro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
CID 1078174
1-(4-chlorophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]urea
CID 2200922
4-chloro-N-pyrimidin-2-ylbenzenesulfonamide
CID 935725
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 882611
(E)-3-(2,3-dichlorophenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 55334572
4-[[(Z)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N-(2,6-dimethylpyrimidin-4-yl)benzenesulfonamide
CID 132530760
4-[(3,4-dichlorophenyl)sulfamoyl]-N-prop-2-enylbenzamide
CID 109058531
N-(6-methoxypyridazin-3-yl)-4-[[(Z)-3-oxo-3-phenylprop-1-enyl]amino]benzenesulfonamide
CID 5347615
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 12005484

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide (CID 1345083) is 4-[[3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide is O=C(C=CNc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[[3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is YYWXPSKNXWFWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4O3S/c20-16-7-2-13(12-17(16)21)18(26)8-11-22-14-3-5-15(6-4-14)29(27,28)25-19-23-9-1-10-24-19/h1-12,22H,(H,23,24,25).
What are the key properties of 4-[[3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[[3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 449.32 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 1345083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).