N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]-2-cyano-3-phenylprop-2-enamide

C25H22BrN3O5S — CID 4195705

IUPACN-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]-2-cyano-3-phenylprop-2-enamide
SMILESCCOc1ccc(NS(=O)(=O)c2cc(NC(=O)C(C#N)=Cc3ccccc3)ccc2OC)cc1Br
InChIInChI=1S/C25H22BrN3O5S/c1-3-34-22-11-10-20(14-21(22)26)29-35(31,32)24-15-19(9-12-23(24)33-2)28-25(30)18(16-27)13-17-7-5-4-6-8-17/h4-15,29H,3H2,1-2H3,(H,28,30)
InChIKeyCALVTILDSNDTAR-UHFFFAOYSA-N
MW556.44 g/mol
LogP5.20
Rot. Bonds9

About N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]-2-cyano-3-phenylprop-2-enamide

N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]-2-cyano-3-phenylprop-2-enamide (PubChem CID 4195705) has the molecular formula C25H22BrN3O5S and a molecular weight of 556.44 g/mol. Its IUPAC name is N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]-2-cyano-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]-2-cyano-3-phenylprop-2-enamide
PubChem CID4195705
Molecular FormulaC25H22BrN3O5S
Molecular Weight556.44 g/mol
Exact Mass555.05
IUPAC NameN-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]-2-cyano-3-phenylprop-2-enamide
SMILESCCOc1ccc(NS(=O)(=O)c2cc(NC(=O)C(C#N)=Cc3ccccc3)ccc2OC)cc1Br
InChIInChI=1S/C25H22BrN3O5S/c1-3-34-22-11-10-20(14-21(22)26)29-35(31,32)24-15-19(9-12-23(24)33-2)28-25(30)18(16-27)13-17-7-5-4-6-8-17/h4-15,29H,3H2,1-2H3,(H,28,30)
InChIKeyCALVTILDSNDTAR-UHFFFAOYSA-N
XLogP5.20
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.44
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2360150
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 99915300
N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]cyclohexanecarboxamide
CID 3546890
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7783960
(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172831
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-phenylprop-2-enamide
CID 1271405
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 75409044
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 7912185
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 869243
3-(3-bromo-4-methoxyphenyl)-N-(4-bromophenyl)-2-cyanoprop-2-enamide
CID 3968752
methyl 4-[[(E)-3-[4-(benzenesulfonyloxy)-3-bromo-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126072203
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6214356

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]-2-cyano-3-phenylprop-2-enamide?
The IUPAC name of N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]-2-cyano-3-phenylprop-2-enamide (CID 4195705) is N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]-2-cyano-3-phenylprop-2-enamide.
What is the SMILES notation for N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]-2-cyano-3-phenylprop-2-enamide?
The canonical SMILES for N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]-2-cyano-3-phenylprop-2-enamide is CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)C(C#N)=Cc3ccccc3)ccc2OC)cc1Br.
What is the InChIKey of N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]-2-cyano-3-phenylprop-2-enamide?
The InChIKey is CALVTILDSNDTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O5S/c1-3-34-22-11-10-20(14-21(22)26)29-35(31,32)24-15-19(9-12-23(24)33-2)28-25(30)18(16-27)13-17-7-5-4-6-8-17/h4-15,29H,3H2,1-2H3,(H,28,30).
What are the key properties of N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]-2-cyano-3-phenylprop-2-enamide?
N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]-2-cyano-3-phenylprop-2-enamide has a molecular weight of 556.44 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methoxyphenyl]-2-cyano-3-phenylprop-2-enamide is sourced from PubChem (CID 4195705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).