(4-bromo-2-chloro-6-methylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate

C18H18BrCl2NO4S — CID 2673569

IUPAC(4-bromo-2-chloro-6-methylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2c(C)cc(Br)cc2Cl)c1
InChIInChI=1S/C18H18BrCl2NO4S/c1-4-22(5-2)27(24,25)13-6-7-15(20)14(10-13)18(23)26-17-11(3)8-12(19)9-16(17)21/h6-10H,4-5H2,1-3H3
InChIKeyYXDBCNHNHPLOHS-UHFFFAOYSA-N
MW495.22 g/mol
LogP5.31
Rot. Bonds6

About (4-bromo-2-chloro-6-methylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate

(4-bromo-2-chloro-6-methylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate (PubChem CID 2673569) has the molecular formula C18H18BrCl2NO4S and a molecular weight of 495.22 g/mol. Its IUPAC name is (4-bromo-2-chloro-6-methylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-bromo-2-chloro-6-methylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate
PubChem CID2673569
Molecular FormulaC18H18BrCl2NO4S
Molecular Weight495.22 g/mol
Exact Mass492.95
IUPAC Name(4-bromo-2-chloro-6-methylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2c(C)cc(Br)cc2Cl)c1
InChIInChI=1S/C18H18BrCl2NO4S/c1-4-22(5-2)27(24,25)13-6-7-15(20)14(10-13)18(23)26-17-11(3)8-12(19)9-16(17)21/h6-10H,4-5H2,1-3H3
InChIKeyYXDBCNHNHPLOHS-UHFFFAOYSA-N
XLogP5.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.22
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2668421
(4-chlorophenyl) 2-chloro-5-(diethylsulfamoyl)benzoate
CID 1330481
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510081
(4-bromo-2-chloro-6-methylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 3581621
2-chloro-5-(diethylsulfamoyl)benzoate
CID 4206054
(4-bromo-2-chloro-6-methylphenyl) 2,5-dimethylbenzoate
CID 7920840
[2-oxo-2-(2,3,5,6-tetramethylphenyl)ethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510343
[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 7981376
[1-(dimethylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 55390184
[(1S)-1-cyanoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510116
5-(diethylsulfamoyl)-2-methylbenzoyl chloride
CID 15639076
1-phenylethyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 16521782

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chloro-6-methylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate?
The IUPAC name of (4-bromo-2-chloro-6-methylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate (CID 2673569) is (4-bromo-2-chloro-6-methylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate.
What is the SMILES notation for (4-bromo-2-chloro-6-methylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate?
The canonical SMILES for (4-bromo-2-chloro-6-methylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2c(C)cc(Br)cc2Cl)c1.
What is the InChIKey of (4-bromo-2-chloro-6-methylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate?
The InChIKey is YXDBCNHNHPLOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrCl2NO4S/c1-4-22(5-2)27(24,25)13-6-7-15(20)14(10-13)18(23)26-17-11(3)8-12(19)9-16(17)21/h6-10H,4-5H2,1-3H3.
What are the key properties of (4-bromo-2-chloro-6-methylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate?
(4-bromo-2-chloro-6-methylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate has a molecular weight of 495.22 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chloro-6-methylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2673569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).