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

C18H18BrClN2O6S — CID 167687138

IUPAC3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(3-hydroxycyclobutyl)-5-methylbenzamide
SMILESCc1cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c(O)c(C(=O)NC2CC(O)C2)c1
InChIInChI=1S/C18H18BrClN2O6S/c1-8-2-12(18(26)21-10-6-11(23)7-10)16(24)14(3-8)22-29(27,28)15-5-9(19)4-13(20)17(15)25/h2-5,10-11,22-25H,6-7H2,1H3,(H,21,26)
InChIKeyWJMGZMHQWLVXKD-UHFFFAOYSA-N
MW505.77 g/mol
LogP2.88
Rot. Bonds5

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

3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(3-hydroxycyclobutyl)-5-methylbenzamide (PubChem CID 167687138) has the molecular formula C18H18BrClN2O6S and a molecular weight of 505.77 g/mol. Its IUPAC name is 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(3-hydroxycyclobutyl)-5-methylbenzamide.

Molecular Properties

Compound Name3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(3-hydroxycyclobutyl)-5-methylbenzamide
PubChem CID167687138
Molecular FormulaC18H18BrClN2O6S
Molecular Weight505.77 g/mol
Exact Mass503.98
IUPAC Name3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(3-hydroxycyclobutyl)-5-methylbenzamide
SMILESCc1cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c(O)c(C(=O)NC2CC(O)C2)c1
InChIInChI=1S/C18H18BrClN2O6S/c1-8-2-12(18(26)21-10-6-11(23)7-10)16(24)14(3-8)22-29(27,28)15-5-9(19)4-13(20)17(15)25/h2-5,10-11,22-25H,6-7H2,1H3,(H,21,26)
InChIKeyWJMGZMHQWLVXKD-UHFFFAOYSA-N
XLogP2.88
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.77
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(2-hydroxyethyl)-5-methylbenzamide
CID 167611731
5-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-6-hydroxy-N-methylbenzamide
CID 155569544
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-N-(2-cyclopropyl-2-hydroxypropyl)-2-hydroxy-5-methylbenzamide
CID 167543270
5-bromo-3-chloro-2-hydroxy-N-(2-iodophenyl)benzenesulfonamide
CID 146619015
N-(5-bromo-2-methylphenyl)-3,5-dichloro-2-hydroxybenzenesulfonamide
CID 3697865
3-[(2-chloro-4-methylphenyl)sulfamoyl]-2-hydroxy-5-methylbenzoic acid
CID 51126123
2,4-dibromo-N-(3-hydroxycyclobutyl)benzamide
CID 107939661
3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 165153365
4-bromo-N-(2-bromo-5-methylphenyl)-2,6-dichlorobenzenesulfonamide
CID 82747202
3-[(2,4-dichlorophenyl)sulfamoyl]-2-hydroxy-5-methylbenzoic acid
CID 51127324
4-bromo-N-(2-bromo-4-methylphenyl)-2-chlorobenzenesulfonamide
CID 28829084
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-methylbenzamide
CID 155597881

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(3-hydroxycyclobutyl)-5-methylbenzamide?
The IUPAC name of 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(3-hydroxycyclobutyl)-5-methylbenzamide (CID 167687138) is 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(3-hydroxycyclobutyl)-5-methylbenzamide.
What is the SMILES notation for 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(3-hydroxycyclobutyl)-5-methylbenzamide?
The canonical SMILES for 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(3-hydroxycyclobutyl)-5-methylbenzamide is Cc1cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c(O)c(C(=O)NC2CC(O)C2)c1.
What is the InChIKey of 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(3-hydroxycyclobutyl)-5-methylbenzamide?
The InChIKey is WJMGZMHQWLVXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN2O6S/c1-8-2-12(18(26)21-10-6-11(23)7-10)16(24)14(3-8)22-29(27,28)15-5-9(19)4-13(20)17(15)25/h2-5,10-11,22-25H,6-7H2,1H3,(H,21,26).
What are the key properties of 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(3-hydroxycyclobutyl)-5-methylbenzamide?
3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(3-hydroxycyclobutyl)-5-methylbenzamide has a molecular weight of 505.77 g/mol, XLogP of 2.88, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(3-hydroxycyclobutyl)-5-methylbenzamide is sourced from PubChem (CID 167687138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).