methyl 4-[(4-bromo-2-chlorophenyl)sulfonylamino]benzoate

C14H11BrClNO4S — CID 7938713

IUPACmethyl 4-[(4-bromo-2-chlorophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C14H11BrClNO4S/c1-21-14(18)9-2-5-11(6-3-9)17-22(19,20)13-7-4-10(15)8-12(13)16/h2-8,17H,1H3
InChIKeyANFXLLBVWLHQKB-UHFFFAOYSA-N
MW404.67 g/mol
LogP3.69
Rot. Bonds4

About methyl 4-[(4-bromo-2-chlorophenyl)sulfonylamino]benzoate

methyl 4-[(4-bromo-2-chlorophenyl)sulfonylamino]benzoate (PubChem CID 7938713) has the molecular formula C14H11BrClNO4S and a molecular weight of 404.67 g/mol. Its IUPAC name is methyl 4-[(4-bromo-2-chlorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-bromo-2-chlorophenyl)sulfonylamino]benzoate
PubChem CID7938713
Molecular FormulaC14H11BrClNO4S
Molecular Weight404.67 g/mol
Exact Mass402.93
IUPAC Namemethyl 4-[(4-bromo-2-chlorophenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C14H11BrClNO4S/c1-21-14(18)9-2-5-11(6-3-9)17-22(19,20)13-7-4-10(15)8-12(13)16/h2-8,17H,1H3
InChIKeyANFXLLBVWLHQKB-UHFFFAOYSA-N
XLogP3.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.67
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetylphenyl)-4-bromo-2-chlorobenzenesulfonamide
CID 7510419
methyl 3-chloro-4-[(4-methylphenyl)sulfamoyl]benzoate
CID 60621362
methyl 3-chloro-4-[(3-methylphenyl)sulfamoyl]benzoate
CID 60621327
4-bromo-2-chloro-N-(3,5-dimethoxyphenyl)benzenesulfonamide
CID 7939100
4-bromo-2-chloro-N-(4-ethoxyphenyl)benzenesulfonamide
CID 7510434
4-bromo-2-chloro-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide
CID 64794050
methyl 2-chloro-5-[(2-chloro-4-methylphenyl)sulfonylamino]benzoate
CID 51113035
methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chlorobenzoate
CID 155598125
4-bromo-2-chloro-N-[3-chloro-4-(methanesulfonamido)phenyl]benzenesulfonamide
CID 35545610
4-bromo-2-chloro-N-(3,5-dichloro-4-fluorophenyl)benzenesulfonamide
CID 107577552
4-bromo-2-chloro-N-(3-iodophenyl)benzenesulfonamide
CID 60640731
4-bromo-N-(2-bromo-3-methoxypropyl)-2-chlorobenzenesulfonamide
CID 113271487

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromo-2-chlorophenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 4-[(4-bromo-2-chlorophenyl)sulfonylamino]benzoate (CID 7938713) is methyl 4-[(4-bromo-2-chlorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[(4-bromo-2-chlorophenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 4-[(4-bromo-2-chlorophenyl)sulfonylamino]benzoate is COC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2Cl)cc1.
What is the InChIKey of methyl 4-[(4-bromo-2-chlorophenyl)sulfonylamino]benzoate?
The InChIKey is ANFXLLBVWLHQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO4S/c1-21-14(18)9-2-5-11(6-3-9)17-22(19,20)13-7-4-10(15)8-12(13)16/h2-8,17H,1H3.
What are the key properties of methyl 4-[(4-bromo-2-chlorophenyl)sulfonylamino]benzoate?
methyl 4-[(4-bromo-2-chlorophenyl)sulfonylamino]benzoate has a molecular weight of 404.67 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromo-2-chlorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 7938713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).