(E)-3-(4-chlorophenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide

C19H15ClN4O3S — CID 1115931

IUPAC(E)-3-(4-chlorophenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C19H15ClN4O3S/c20-15-5-2-14(3-6-15)4-11-18(25)23-16-7-9-17(10-8-16)28(26,27)24-19-21-12-1-13-22-19/h1-13H,(H,23,25)(H,21,22,24)/b11-4+
InChIKeyRRHHHKDCFKAYHL-NYYWCZLTSA-N
MW414.87 g/mol
LogP3.58
Rot. Bonds6

About (E)-3-(4-chlorophenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 1115931) has the molecular formula C19H15ClN4O3S and a molecular weight of 414.87 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide
PubChem CID1115931
Molecular FormulaC19H15ClN4O3S
Molecular Weight414.87 g/mol
Exact Mass414.06
IUPAC Name(E)-3-(4-chlorophenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C19H15ClN4O3S/c20-15-5-2-14(3-6-15)4-11-18(25)23-16-7-9-17(10-8-16)28(26,27)24-19-21-12-1-13-22-19/h1-13H,(H,23,25)(H,21,22,24)/b11-4+
InChIKeyRRHHHKDCFKAYHL-NYYWCZLTSA-N
XLogP3.58
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.58
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide (CID 1115931) is (E)-3-(4-chlorophenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is RRHHHKDCFKAYHL-NYYWCZLTSA-N. The full InChI is InChI=1S/C19H15ClN4O3S/c20-15-5-2-14(3-6-15)4-11-18(25)23-16-7-9-17(10-8-16)28(26,27)24-19-21-12-1-13-22-19/h1-13H,(H,23,25)(H,21,22,24)/b11-4+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 414.87 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 1115931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).