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

C14H11BrCl2N2O5S — CID 155547629

IUPAC3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-methylbenzamide
SMILESCNC(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O
InChIInChI=1S/C14H11BrCl2N2O5S/c1-18-14(22)8-4-7(16)5-10(12(8)20)19-25(23,24)11-3-6(15)2-9(17)13(11)21/h2-5,19-21H,1H3,(H,18,22)
InChIKeyZMZHJGCDYATWCC-UHFFFAOYSA-N
MW470.13 g/mol
LogP3.33
Rot. Bonds4

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

3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-methylbenzamide (PubChem CID 155547629) has the molecular formula C14H11BrCl2N2O5S and a molecular weight of 470.13 g/mol. Its IUPAC name is 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-methylbenzamide
PubChem CID155547629
Molecular FormulaC14H11BrCl2N2O5S
Molecular Weight470.13 g/mol
Exact Mass467.89
IUPAC Name3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-methylbenzamide
SMILESCNC(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O
InChIInChI=1S/C14H11BrCl2N2O5S/c1-18-14(22)8-4-7(16)5-10(12(8)20)19-25(23,24)11-3-6(15)2-9(17)13(11)21/h2-5,19-21H,1H3,(H,18,22)
InChIKeyZMZHJGCDYATWCC-UHFFFAOYSA-N
XLogP3.33
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.13
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-methylbenzamide?
The IUPAC name of 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-methylbenzamide (CID 155547629) is 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-methylbenzamide.
What is the SMILES notation for 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-methylbenzamide?
The canonical SMILES for 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-methylbenzamide is CNC(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O.
What is the InChIKey of 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-methylbenzamide?
The InChIKey is ZMZHJGCDYATWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2N2O5S/c1-18-14(22)8-4-7(16)5-10(12(8)20)19-25(23,24)11-3-6(15)2-9(17)13(11)21/h2-5,19-21H,1H3,(H,18,22).
What are the key properties of 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-methylbenzamide?
3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-methylbenzamide has a molecular weight of 470.13 g/mol, XLogP of 3.33, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-methylbenzamide is sourced from PubChem (CID 155547629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).