N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-[(2-chlorophenyl)sulfamoyl]benzamide

C22H17BrClN3O3S — CID 2354789

IUPACN-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-[(2-chlorophenyl)sulfamoyl]benzamide
SMILESO=C(NN=C/C(Br)=C\c1ccccc1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C22H17BrClN3O3S/c23-18(13-16-7-2-1-3-8-16)15-25-26-22(28)17-9-6-10-19(14-17)31(29,30)27-21-12-5-4-11-20(21)24/h1-15,27H,(H,26,28)/b18-13+,25-15?
InChIKeySXIYELLWPSLVFH-LGHJOQEKSA-N
MW518.82 g/mol
LogP5.29
Rot. Bonds7

About N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-[(2-chlorophenyl)sulfamoyl]benzamide

N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-[(2-chlorophenyl)sulfamoyl]benzamide (PubChem CID 2354789) has the molecular formula C22H17BrClN3O3S and a molecular weight of 518.82 g/mol. Its IUPAC name is N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-[(2-chlorophenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-[(2-chlorophenyl)sulfamoyl]benzamide
PubChem CID2354789
Molecular FormulaC22H17BrClN3O3S
Molecular Weight518.82 g/mol
Exact Mass516.99
IUPAC NameN-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-[(2-chlorophenyl)sulfamoyl]benzamide
SMILESO=C(NN=C/C(Br)=C\c1ccccc1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C22H17BrClN3O3S/c23-18(13-16-7-2-1-3-8-16)15-25-26-22(28)17-9-6-10-19(14-17)31(29,30)27-21-12-5-4-11-20(21)24/h1-15,27H,(H,26,28)/b18-13+,25-15?
InChIKeySXIYELLWPSLVFH-LGHJOQEKSA-N
XLogP5.29
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.82
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chlorophenyl)sulfamoyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]benzamide
CID 18271805
3-[(2-chlorophenyl)sulfamoyl]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide
CID 6893292
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-[(2-chlorophenyl)sulfamoyl]benzamide
CID 2325258
3-[(2-chlorophenyl)sulfamoyl]-N-[[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 2325539
3-[(2-chlorophenyl)sulfamoyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 2327297
3-[(2-chlorophenyl)sulfamoyl]-N-(4-methylphenyl)benzamide
CID 2687813
N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92958938
3-[(2-chlorophenyl)sulfamoyl]-N-(3-methylbutan-2-yl)benzamide
CID 43016560
3-[(2-chlorophenyl)sulfamoyl]-N-[(Z)-[(2R)-2-methylcyclohexylidene]amino]benzamide
CID 9060978
N-(2-chlorophenyl)-3-[(N-methylanilino)carbamoyl]benzenesulfonamide
CID 9479518
3-[(2-chlorophenyl)sulfamoyl]-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzamide
CID 9060965
3-[(2-chlorophenyl)sulfamoyl]-N-cyclopentylbenzamide
CID 9214750

Frequently Asked Questions

What is the IUPAC name of N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-[(2-chlorophenyl)sulfamoyl]benzamide?
The IUPAC name of N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-[(2-chlorophenyl)sulfamoyl]benzamide (CID 2354789) is N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-[(2-chlorophenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-[(2-chlorophenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-[(2-chlorophenyl)sulfamoyl]benzamide is O=C(NN=C/C(Br)=C\c1ccccc1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-[(2-chlorophenyl)sulfamoyl]benzamide?
The InChIKey is SXIYELLWPSLVFH-LGHJOQEKSA-N. The full InChI is InChI=1S/C22H17BrClN3O3S/c23-18(13-16-7-2-1-3-8-16)15-25-26-22(28)17-9-6-10-19(14-17)31(29,30)27-21-12-5-4-11-20(21)24/h1-15,27H,(H,26,28)/b18-13+,25-15?.
What are the key properties of N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-[(2-chlorophenyl)sulfamoyl]benzamide?
N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-[(2-chlorophenyl)sulfamoyl]benzamide has a molecular weight of 518.82 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-[(2-chlorophenyl)sulfamoyl]benzamide is sourced from PubChem (CID 2354789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).