(E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide

C27H24BrN3O4S — CID 23017029

IUPAC(E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccc(Cn2cccn2)cc1Cc1ccccc1
InChIInChI=1S/C27H24BrN3O4S/c1-35-25-12-11-24(28)18-26(25)36(33,34)30-27(32)13-10-22-9-8-21(19-31-15-5-14-29-31)17-23(22)16-20-6-3-2-4-7-20/h2-15,17-18H,16,19H2,1H3,(H,30,32)/b13-10+
InChIKeyKZJPCLIMFGEABU-JLHYYAGUSA-N
MW566.48 g/mol
LogP4.81
Rot. Bonds9

About (E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide

(E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide (PubChem CID 23017029) has the molecular formula C27H24BrN3O4S and a molecular weight of 566.48 g/mol. Its IUPAC name is (E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide
PubChem CID23017029
Molecular FormulaC27H24BrN3O4S
Molecular Weight566.48 g/mol
Exact Mass565.07
IUPAC Name(E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccc(Cn2cccn2)cc1Cc1ccccc1
InChIInChI=1S/C27H24BrN3O4S/c1-35-25-12-11-24(28)18-26(25)36(33,34)30-27(32)13-10-22-9-8-21(19-31-15-5-14-29-31)17-23(22)16-20-6-3-2-4-7-20/h2-15,17-18H,16,19H2,1H3,(H,30,32)/b13-10+
InChIKeyKZJPCLIMFGEABU-JLHYYAGUSA-N
XLogP4.81
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide (CID 23017029) is (E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide is COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccc(Cn2cccn2)cc1Cc1ccccc1.
What is the InChIKey of (E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide?
The InChIKey is KZJPCLIMFGEABU-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H24BrN3O4S/c1-35-25-12-11-24(28)18-26(25)36(33,34)30-27(32)13-10-22-9-8-21(19-31-15-5-14-29-31)17-23(22)16-20-6-3-2-4-7-20/h2-15,17-18H,16,19H2,1H3,(H,30,32)/b13-10+.
What are the key properties of (E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide?
(E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide has a molecular weight of 566.48 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 23017029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).