methyl 4-[(5-bromo-6-chloro-3-pyridinyl)sulfinylamino]-2-hydroxybenzoate

C13H10BrClN2O4S — CID 130370008

IUPACmethyl 4-[(5-bromo-6-chloro-3-pyridinyl)sulfinylamino]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(NS(=O)c2cnc(Cl)c(Br)c2)cc1O
InChIInChI=1S/C13H10BrClN2O4S/c1-21-13(19)9-3-2-7(4-11(9)18)17-22(20)8-5-10(14)12(15)16-6-8/h2-6,17-18H,1H3
InChIKeyBDZDEUSNRKLEAJ-UHFFFAOYSA-N
MW405.66 g/mol
LogP3.12
Rot. Bonds4

About methyl 4-[(5-bromo-6-chloro-3-pyridinyl)sulfinylamino]-2-hydroxybenzoate

methyl 4-[(5-bromo-6-chloro-3-pyridinyl)sulfinylamino]-2-hydroxybenzoate (PubChem CID 130370008) has the molecular formula C13H10BrClN2O4S and a molecular weight of 405.66 g/mol. Its IUPAC name is methyl 4-[(5-bromo-6-chloro-3-pyridinyl)sulfinylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(5-bromo-6-chloro-3-pyridinyl)sulfinylamino]-2-hydroxybenzoate
PubChem CID130370008
Molecular FormulaC13H10BrClN2O4S
Molecular Weight405.66 g/mol
Exact Mass403.92
IUPAC Namemethyl 4-[(5-bromo-6-chloro-3-pyridinyl)sulfinylamino]-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(NS(=O)c2cnc(Cl)c(Br)c2)cc1O
InChIInChI=1S/C13H10BrClN2O4S/c1-21-13(19)9-3-2-7(4-11(9)18)17-22(20)8-5-10(14)12(15)16-6-8/h2-6,17-18H,1H3
InChIKeyBDZDEUSNRKLEAJ-UHFFFAOYSA-N
XLogP3.12
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.66
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-bromo-6-chloro-3-pyridinyl)sulfinylamino]-2-hydroxybenzoate?
The IUPAC name of methyl 4-[(5-bromo-6-chloro-3-pyridinyl)sulfinylamino]-2-hydroxybenzoate (CID 130370008) is methyl 4-[(5-bromo-6-chloro-3-pyridinyl)sulfinylamino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-[(5-bromo-6-chloro-3-pyridinyl)sulfinylamino]-2-hydroxybenzoate?
The canonical SMILES for methyl 4-[(5-bromo-6-chloro-3-pyridinyl)sulfinylamino]-2-hydroxybenzoate is COC(=O)c1ccc(NS(=O)c2cnc(Cl)c(Br)c2)cc1O.
What is the InChIKey of methyl 4-[(5-bromo-6-chloro-3-pyridinyl)sulfinylamino]-2-hydroxybenzoate?
The InChIKey is BDZDEUSNRKLEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O4S/c1-21-13(19)9-3-2-7(4-11(9)18)17-22(20)8-5-10(14)12(15)16-6-8/h2-6,17-18H,1H3.
What are the key properties of methyl 4-[(5-bromo-6-chloro-3-pyridinyl)sulfinylamino]-2-hydroxybenzoate?
methyl 4-[(5-bromo-6-chloro-3-pyridinyl)sulfinylamino]-2-hydroxybenzoate has a molecular weight of 405.66 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-bromo-6-chloro-3-pyridinyl)sulfinylamino]-2-hydroxybenzoate is sourced from PubChem (CID 130370008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).