(2-bromo-3-pyridinyl) 2-chloro-5-(dimethylsulfamoyl)benzoate

C14H12BrClN2O4S — CID 60581000

IUPAC(2-bromo-3-pyridinyl) 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccnc2Br)c1
InChIInChI=1S/C14H12BrClN2O4S/c1-18(2)23(20,21)9-5-6-11(16)10(8-9)14(19)22-12-4-3-7-17-13(12)15/h3-8H,1-2H3
InChIKeyCBOFFDMCJQJIFG-UHFFFAOYSA-N
MW419.68 g/mol
LogP2.97
Rot. Bonds4

About (2-bromo-3-pyridinyl) 2-chloro-5-(dimethylsulfamoyl)benzoate

(2-bromo-3-pyridinyl) 2-chloro-5-(dimethylsulfamoyl)benzoate (PubChem CID 60581000) has the molecular formula C14H12BrClN2O4S and a molecular weight of 419.68 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl) 2-chloro-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl) 2-chloro-5-(dimethylsulfamoyl)benzoate
PubChem CID60581000
Molecular FormulaC14H12BrClN2O4S
Molecular Weight419.68 g/mol
Exact Mass417.94
IUPAC Name(2-bromo-3-pyridinyl) 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccnc2Br)c1
InChIInChI=1S/C14H12BrClN2O4S/c1-18(2)23(20,21)9-5-6-11(16)10(8-9)14(19)22-12-4-3-7-17-13(12)15/h3-8H,1-2H3
InChIKeyCBOFFDMCJQJIFG-UHFFFAOYSA-N
XLogP2.97
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.68
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-3-pyridinyl) 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 60581225
(2-carbamoyl-5-methoxyphenyl) 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 16549761
2-chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
(2-methoxyphenyl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878752
1-cyanoethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 46792457
(3-chlorophenyl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878758
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648905
[2-(2-ethoxyanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523972
[(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878762
2-(4-ethoxyphenoxy)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648928
[2-(4-fluorophenyl)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2654385
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2635372

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-pyridinyl) 2-chloro-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of (2-bromo-3-pyridinyl) 2-chloro-5-(dimethylsulfamoyl)benzoate (CID 60581000) is (2-bromo-3-pyridinyl) 2-chloro-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (2-bromo-3-pyridinyl) 2-chloro-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (2-bromo-3-pyridinyl) 2-chloro-5-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccnc2Br)c1.
What is the InChIKey of (2-bromo-3-pyridinyl) 2-chloro-5-(dimethylsulfamoyl)benzoate?
The InChIKey is CBOFFDMCJQJIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O4S/c1-18(2)23(20,21)9-5-6-11(16)10(8-9)14(19)22-12-4-3-7-17-13(12)15/h3-8H,1-2H3.
What are the key properties of (2-bromo-3-pyridinyl) 2-chloro-5-(dimethylsulfamoyl)benzoate?
(2-bromo-3-pyridinyl) 2-chloro-5-(dimethylsulfamoyl)benzoate has a molecular weight of 419.68 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl) 2-chloro-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 60581000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).