2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C22H26BrN3O5S — CID 3717230

IUPAC2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(C=NNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c1O
InChIInChI=1S/C22H26BrN3O5S/c1-31-20-9-5-6-16(22(20)28)14-24-25-21(27)15-26(18-7-3-2-4-8-18)32(29,30)19-12-10-17(23)11-13-19/h5-6,9-14,18,28H,2-4,7-8,15H2,1H3,(H,25,27)
InChIKeyYYHXOXCATJDMFL-UHFFFAOYSA-N
MW524.44 g/mol
LogP3.64
Rot. Bonds8

About 2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 3717230) has the molecular formula C22H26BrN3O5S and a molecular weight of 524.44 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID3717230
Molecular FormulaC22H26BrN3O5S
Molecular Weight524.44 g/mol
Exact Mass523.08
IUPAC Name2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(C=NNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c1O
InChIInChI=1S/C22H26BrN3O5S/c1-31-20-9-5-6-16(22(20)28)14-24-25-21(27)15-26(18-7-3-2-4-8-18)32(29,30)19-12-10-17(23)11-13-19/h5-6,9-14,18,28H,2-4,7-8,15H2,1H3,(H,25,27)
InChIKeyYYHXOXCATJDMFL-UHFFFAOYSA-N
XLogP3.64
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135580382
2-[benzenesulfonyl(cyclohexyl)amino]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 92511645
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 92511389
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-(2-ethoxyphenyl)acetamide
CID 987652
2-(4-bromophenoxy)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135560371
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-ethylacetamide
CID 4207935
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclohexanecarboxamide
CID 135532188
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137044665
2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137150847
2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135890915
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 3618389
2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 137138074

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 3717230) is 2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cccc(C=NNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c1O.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is YYHXOXCATJDMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O5S/c1-31-20-9-5-6-16(22(20)28)14-24-25-21(27)15-26(18-7-3-2-4-8-18)32(29,30)19-12-10-17(23)11-13-19/h5-6,9-14,18,28H,2-4,7-8,15H2,1H3,(H,25,27).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 524.44 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 3717230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).