3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C18H18BrClN2O6S — CID 155598084

IUPAC3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1CCCO1)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C18H18BrClN2O6S/c19-10-3-4-15(23)16(6-10)29(26,27)22-14-8-11(20)7-13(17(14)24)18(25)21-9-12-2-1-5-28-12/h3-4,6-8,12,22-24H,1-2,5,9H2,(H,21,25)/t12-/m1/s1
InChIKeyKNBQPOWJXCQKKK-GFCCVEGCSA-N
MW505.77 g/mol
LogP3.22
Rot. Bonds6

About 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide

3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 155598084) has the molecular formula C18H18BrClN2O6S and a molecular weight of 505.77 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID155598084
Molecular FormulaC18H18BrClN2O6S
Molecular Weight505.77 g/mol
Exact Mass503.98
IUPAC Name3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1CCCO1)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C18H18BrClN2O6S/c19-10-3-4-15(23)16(6-10)29(26,27)22-14-8-11(20)7-13(17(14)24)18(25)21-9-12-2-1-5-28-12/h3-4,6-8,12,22-24H,1-2,5,9H2,(H,21,25)/t12-/m1/s1
InChIKeyKNBQPOWJXCQKKK-GFCCVEGCSA-N
XLogP3.22
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.77
LogP ≤ 53.22
H-Bond Donors ≤ 54
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)sulfonylmethyl]-5-chloro-2-hydroxy-N-(oxolan-2-ylmethyl)benzamide
CID 167556790
2-[(5-bromo-2-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 25331442
5-[(4-bromophenyl)sulfamoyl]-2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2083754
2-[(2-chlorophenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17491650
2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17491121
2-[(2,5-difluorophenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 40821094
2-[(2,5-difluorophenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40821093
2-[(3-chloro-2-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 55902296
2-bromo-4-chloro-5-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride
CID 65368764
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(2-hydroxyethyl)-5-methylbenzamide
CID 167611731
5-chloro-2-iodo-N-(oxolan-2-ylmethyl)benzamide
CID 47187984
N-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4-trifluorophenyl)sulfonylamino]benzamide
CID 8843726

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 155598084) is 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide is O=C(NC[C@H]1CCCO1)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-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is KNBQPOWJXCQKKK-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18BrClN2O6S/c19-10-3-4-15(23)16(6-10)29(26,27)22-14-8-11(20)7-13(17(14)24)18(25)21-9-12-2-1-5-28-12/h3-4,6-8,12,22-24H,1-2,5,9H2,(H,21,25)/t12-/m1/s1.
What are the key properties of 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 505.77 g/mol, XLogP of 3.22, 6 rotatable bonds, 4 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-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 155598084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).