2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide

C22H19Br2N3O4S — CID 137168087

IUPAC2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C22H19Br2N3O4S/c23-18-8-6-16(7-9-18)14-27(32(30,31)20-4-2-1-3-5-20)15-22(29)26-25-13-17-12-19(24)10-11-21(17)28/h1-13,28H,14-15H2,(H,26,29)/b25-13-
InChIKeyHWIKPJKXUBPCLQ-MXAYSNPKSA-N
MW581.29 g/mol
LogP4.26
Rot. Bonds8

About 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide

2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 137168087) has the molecular formula C22H19Br2N3O4S and a molecular weight of 581.29 g/mol. Its IUPAC name is 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID137168087
Molecular FormulaC22H19Br2N3O4S
Molecular Weight581.29 g/mol
Exact Mass578.95
IUPAC Name2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C22H19Br2N3O4S/c23-18-8-6-16(7-9-18)14-27(32(30,31)20-4-2-1-3-5-20)15-22(29)26-25-13-17-12-19(24)10-11-21(17)28/h1-13,28H,14-15H2,(H,26,29)/b25-13-
InChIKeyHWIKPJKXUBPCLQ-MXAYSNPKSA-N
XLogP4.26
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.29
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]acetamide
CID 137168159
2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 137157567
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 98091448
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(3-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 137168364
2-[benzenesulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135644179
2-[(Z)-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 126027579
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetamide
CID 137168117
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
CID 98106971
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 98105346
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-methylacetamide
CID 1329684
2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 94847274
2-[benzenesulfonyl(benzyl)amino]-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 2247598

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide (CID 137168087) is 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide is O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N/N=C\c1cc(Br)ccc1O.
What is the InChIKey of 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is HWIKPJKXUBPCLQ-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H19Br2N3O4S/c23-18-8-6-16(7-9-18)14-27(32(30,31)20-4-2-1-3-5-20)15-22(29)26-25-13-17-12-19(24)10-11-21(17)28/h1-13,28H,14-15H2,(H,26,29)/b25-13-.
What are the key properties of 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide?
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 581.29 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 137168087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).