3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide

C19H15BrClN3O6S — CID 155598088

IUPAC3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide
SMILESO=C(NCc1ccc(=O)[nH]c1)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C19H15BrClN3O6S/c20-11-2-3-15(25)16(5-11)31(29,30)24-14-7-12(21)6-13(18(14)27)19(28)23-9-10-1-4-17(26)22-8-10/h1-8,24-25,27H,9H2,(H,22,26)(H,23,28)
InChIKeyTUSHWPIWYXCASA-UHFFFAOYSA-N
MW528.77 g/mol
LogP2.93
Rot. Bonds6

About 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide

3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide (PubChem CID 155598088) has the molecular formula C19H15BrClN3O6S and a molecular weight of 528.77 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide
PubChem CID155598088
Molecular FormulaC19H15BrClN3O6S
Molecular Weight528.77 g/mol
Exact Mass526.96
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide
SMILESO=C(NCc1ccc(=O)[nH]c1)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C19H15BrClN3O6S/c20-11-2-3-15(25)16(5-11)31(29,30)24-14-7-12(21)6-13(18(14)27)19(28)23-9-10-1-4-17(26)22-8-10/h1-8,24-25,27H,9H2,(H,22,26)(H,23,28)
InChIKeyTUSHWPIWYXCASA-UHFFFAOYSA-N
XLogP2.93
TPSA148.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.77
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 155598084
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-hydroxyethyl)benzamide
CID 155597958
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(2-hydroxyethyl)-5-methylbenzamide
CID 167611731
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-methylbenzamide
CID 155597881
5-bromo-N-(5-chloro-2-hydroxy-3-propan-2-ylsulfinylphenyl)-2-hydroxybenzenesulfonamide
CID 155597983
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(2-cyclopropyl-2-hydroxypropyl)-2-hydroxy-5-methylbenzamide
CID 167543270
4-bromo-N-[(4-bromophenyl)methyl]-2-chlorobenzamide
CID 61401019
N-[(4-aminophenyl)methyl]-5-bromo-2-hydroxybenzamide
CID 107729215
5-bromo-2-hydroxy-N-[(4-methylphenyl)methyl]benzamide
CID 27163181
3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxy-N-(2-morpholin-4-ylethyl)benzamide
CID 167540743
2-amino-4-bromo-N-[(4-chlorophenyl)methyl]benzamide
CID 79714993
(6-oxo-1H-pyridin-3-yl)methylcarbamic acid
CID 155169577

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide (CID 155598088) is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide is O=C(NCc1ccc(=O)[nH]c1)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide?
The InChIKey is TUSHWPIWYXCASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN3O6S/c20-11-2-3-15(25)16(5-11)31(29,30)24-14-7-12(21)6-13(18(14)27)19(28)23-9-10-1-4-17(26)22-8-10/h1-8,24-25,27H,9H2,(H,22,26)(H,23,28).
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide?
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide has a molecular weight of 528.77 g/mol, XLogP of 2.93, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide is sourced from PubChem (CID 155598088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).