5-bromo-N-hydroxy-2-[[4-[3-(3-hydroxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzamide

C24H21BrN2O6S — CID 23506744

IUPAC5-bromo-N-hydroxy-2-[[4-[3-(3-hydroxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OCC#Cc2cccc(O)c2)cc1
InChIInChI=1S/C24H21BrN2O6S/c1-16-13-18(25)15-22(24(29)26-30)23(16)27(2)34(31,32)21-10-8-20(9-11-21)33-12-4-6-17-5-3-7-19(28)14-17/h3,5,7-11,13-15,28,30H,12H2,1-2H3,(H,26,29)
InChIKeyPGJRXBJAUPCVAN-UHFFFAOYSA-N
MW545.41 g/mol
LogP3.84
Rot. Bonds6

About 5-bromo-N-hydroxy-2-[[4-[3-(3-hydroxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzamide

5-bromo-N-hydroxy-2-[[4-[3-(3-hydroxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzamide (PubChem CID 23506744) has the molecular formula C24H21BrN2O6S and a molecular weight of 545.41 g/mol. Its IUPAC name is 5-bromo-N-hydroxy-2-[[4-[3-(3-hydroxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-hydroxy-2-[[4-[3-(3-hydroxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzamide
PubChem CID23506744
Molecular FormulaC24H21BrN2O6S
Molecular Weight545.41 g/mol
Exact Mass544.03
IUPAC Name5-bromo-N-hydroxy-2-[[4-[3-(3-hydroxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OCC#Cc2cccc(O)c2)cc1
InChIInChI=1S/C24H21BrN2O6S/c1-16-13-18(25)15-22(24(29)26-30)23(16)27(2)34(31,32)21-10-8-20(9-11-21)33-12-4-6-17-5-3-7-19(28)14-17/h3,5,7-11,13-15,28,30H,12H2,1-2H3,(H,26,29)
InChIKeyPGJRXBJAUPCVAN-UHFFFAOYSA-N
XLogP3.84
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.41
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-bromo-2-[(4-hept-2-ynoxyphenyl)sulfonyl-methylamino]-3-methylbenzoate
CID 101161784
5-bromo-2-[(4-butoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid
CID 23506748
methyl 5-bromo-2-[[4-[4-[cyclobutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzoate
CID 11365683
5-bromo-N-hydroxy-3-[3-(hydroxyamino)-3-oxopropyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]benzamide
CID 21310813
2-[benzyl-(4-phenylmethoxyphenyl)sulfonylamino]-N-hydroxy-3,5-dimethylbenzamide
CID 21310756
2-[benzyl-(4-but-2-ynoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid
CID 23506785
[[4-[3-(4-chlorophenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino] 3,3-dimethylbutanoate
CID 54493564
N-(4-bromo-2-ethyl-6-methylphenyl)-2-[4-(diethylsulfamoyl)phenoxy]acetamide
CID 100800911
2-(4-bromo-2,6-dimethylphenoxy)-N-[4-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 4923224
N-[4-(3-bromophenoxy)but-2-ynyl]-4-ethoxybenzenesulfonamide
CID 90576707
4-[[[2-(3,4-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide
CID 24661370
N-[3-(cyanomethoxy)phenyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 55800306

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-hydroxy-2-[[4-[3-(3-hydroxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzamide?
The IUPAC name of 5-bromo-N-hydroxy-2-[[4-[3-(3-hydroxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzamide (CID 23506744) is 5-bromo-N-hydroxy-2-[[4-[3-(3-hydroxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzamide.
What is the SMILES notation for 5-bromo-N-hydroxy-2-[[4-[3-(3-hydroxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzamide?
The canonical SMILES for 5-bromo-N-hydroxy-2-[[4-[3-(3-hydroxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzamide is Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(OCC#Cc2cccc(O)c2)cc1.
What is the InChIKey of 5-bromo-N-hydroxy-2-[[4-[3-(3-hydroxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzamide?
The InChIKey is PGJRXBJAUPCVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O6S/c1-16-13-18(25)15-22(24(29)26-30)23(16)27(2)34(31,32)21-10-8-20(9-11-21)33-12-4-6-17-5-3-7-19(28)14-17/h3,5,7-11,13-15,28,30H,12H2,1-2H3,(H,26,29).
What are the key properties of 5-bromo-N-hydroxy-2-[[4-[3-(3-hydroxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzamide?
5-bromo-N-hydroxy-2-[[4-[3-(3-hydroxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzamide has a molecular weight of 545.41 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-hydroxy-2-[[4-[3-(3-hydroxyphenyl)prop-2-ynoxy]phenyl]sulfonyl-methylamino]-3-methylbenzamide is sourced from PubChem (CID 23506744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).