3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(2-hydroxyethyl)-5-methylbenzamide

C16H17BrN2O6S — CID 167611731

IUPAC3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(2-hydroxyethyl)-5-methylbenzamide
SMILESCc1cc(NS(=O)(=O)c2cc(Br)ccc2O)c(O)c(C(=O)NCCO)c1
InChIInChI=1S/C16H17BrN2O6S/c1-9-6-11(16(23)18-4-5-20)15(22)12(7-9)19-26(24,25)14-8-10(17)2-3-13(14)21/h2-3,6-8,19-22H,4-5H2,1H3,(H,18,23)
InChIKeyLDNKJRSYALVELN-UHFFFAOYSA-N
MW445.29 g/mol
LogP1.69
Rot. Bonds6

About 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(2-hydroxyethyl)-5-methylbenzamide

3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(2-hydroxyethyl)-5-methylbenzamide (PubChem CID 167611731) has the molecular formula C16H17BrN2O6S and a molecular weight of 445.29 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(2-hydroxyethyl)-5-methylbenzamide.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(2-hydroxyethyl)-5-methylbenzamide
PubChem CID167611731
Molecular FormulaC16H17BrN2O6S
Molecular Weight445.29 g/mol
Exact Mass444.00
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(2-hydroxyethyl)-5-methylbenzamide
SMILESCc1cc(NS(=O)(=O)c2cc(Br)ccc2O)c(O)c(C(=O)NCCO)c1
InChIInChI=1S/C16H17BrN2O6S/c1-9-6-11(16(23)18-4-5-20)15(22)12(7-9)19-26(24,25)14-8-10(17)2-3-13(14)21/h2-3,6-8,19-22H,4-5H2,1H3,(H,18,23)
InChIKeyLDNKJRSYALVELN-UHFFFAOYSA-N
XLogP1.69
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.29
LogP ≤ 51.69
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-fluoro-2-hydroxy-N-(2-hydroxyethyl)benzamide
CID 155597958
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(2-cyclopropyl-2-hydroxypropyl)-2-hydroxy-5-methylbenzamide
CID 167543270
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-methylbenzamide
CID 155597881
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide
CID 155598088
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-cyclopropyl-2-hydroxy-N-(2-methoxyethyl)-N-methylbenzamide
CID 155598100
3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(3-hydroxycyclobutyl)-5-methylbenzamide
CID 167687138
5-bromo-2-hydroxy-N-methylbenzenesulfonamide
CID 169108659
5-bromo-N-(5-chloro-2-hydroxy-3-propan-2-ylsulfinylphenyl)-2-hydroxybenzenesulfonamide
CID 155597983
2,3,4-trihydroxy-N-(2-hydroxyethyl)benzamide
CID 141183916
4-bromo-N-(2-hydroxy-3,5-dimethylphenyl)benzenesulfonamide
CID 3689822
N-(2-hydroxyethyl)-4-methyl-2-(methylamino)benzamide
CID 146655569

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(2-hydroxyethyl)-5-methylbenzamide?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(2-hydroxyethyl)-5-methylbenzamide (CID 167611731) is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(2-hydroxyethyl)-5-methylbenzamide.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(2-hydroxyethyl)-5-methylbenzamide?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(2-hydroxyethyl)-5-methylbenzamide is Cc1cc(NS(=O)(=O)c2cc(Br)ccc2O)c(O)c(C(=O)NCCO)c1.
What is the InChIKey of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(2-hydroxyethyl)-5-methylbenzamide?
The InChIKey is LDNKJRSYALVELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O6S/c1-9-6-11(16(23)18-4-5-20)15(22)12(7-9)19-26(24,25)14-8-10(17)2-3-13(14)21/h2-3,6-8,19-22H,4-5H2,1H3,(H,18,23).
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(2-hydroxyethyl)-5-methylbenzamide?
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(2-hydroxyethyl)-5-methylbenzamide has a molecular weight of 445.29 g/mol, XLogP of 1.69, 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]-2-hydroxy-N-(2-hydroxyethyl)-5-methylbenzamide is sourced from PubChem (CID 167611731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).