(4-bromo-2-chloro-6-methylphenyl) 3-(dimethylsulfamoyl)benzoate

C16H15BrClNO4S — CID 3581621

IUPAC(4-bromo-2-chloro-6-methylphenyl) 3-(dimethylsulfamoyl)benzoate
SMILESCc1cc(Br)cc(Cl)c1OC(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C16H15BrClNO4S/c1-10-7-12(17)9-14(18)15(10)23-16(20)11-5-4-6-13(8-11)24(21,22)19(2)3/h4-9H,1-3H3
InChIKeyIGZVRZJTSIXOGW-UHFFFAOYSA-N
MW432.72 g/mol
LogP3.88
Rot. Bonds4

About (4-bromo-2-chloro-6-methylphenyl) 3-(dimethylsulfamoyl)benzoate

(4-bromo-2-chloro-6-methylphenyl) 3-(dimethylsulfamoyl)benzoate (PubChem CID 3581621) has the molecular formula C16H15BrClNO4S and a molecular weight of 432.72 g/mol. Its IUPAC name is (4-bromo-2-chloro-6-methylphenyl) 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(4-bromo-2-chloro-6-methylphenyl) 3-(dimethylsulfamoyl)benzoate
PubChem CID3581621
Molecular FormulaC16H15BrClNO4S
Molecular Weight432.72 g/mol
Exact Mass430.96
IUPAC Name(4-bromo-2-chloro-6-methylphenyl) 3-(dimethylsulfamoyl)benzoate
SMILESCc1cc(Br)cc(Cl)c1OC(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C16H15BrClNO4S/c1-10-7-12(17)9-14(18)15(10)23-16(20)11-5-4-6-13(8-11)24(21,22)19(2)3/h4-9H,1-3H3
InChIKeyIGZVRZJTSIXOGW-UHFFFAOYSA-N
XLogP3.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.72
LogP ≤ 53.88
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

(4-chloro-2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 8914010
(2,6-dimethylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 3946899
(3-bromophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8017745
(4-chloro-2-methylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 4812815
(4-bromo-2-chloro-6-methylphenyl) 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2673569
(4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8764876
(4-bromo-2-chloro-6-methylphenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3476440
(2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate
CID 4310062
(5,7-dichloro-2-methylquinolin-8-yl) 3-(diethylsulfamoyl)benzoate
CID 3896929
(3-bromophenyl) 4-(dimethylsulfamoyl)benzoate
CID 8017741
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7960679
(4-bromo-2-chloro-6-methylphenyl) 4-(methylamino)-3-nitrobenzoate
CID 7920826

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chloro-6-methylphenyl) 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of (4-bromo-2-chloro-6-methylphenyl) 3-(dimethylsulfamoyl)benzoate (CID 3581621) is (4-bromo-2-chloro-6-methylphenyl) 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (4-bromo-2-chloro-6-methylphenyl) 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (4-bromo-2-chloro-6-methylphenyl) 3-(dimethylsulfamoyl)benzoate is Cc1cc(Br)cc(Cl)c1OC(=O)c1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of (4-bromo-2-chloro-6-methylphenyl) 3-(dimethylsulfamoyl)benzoate?
The InChIKey is IGZVRZJTSIXOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO4S/c1-10-7-12(17)9-14(18)15(10)23-16(20)11-5-4-6-13(8-11)24(21,22)19(2)3/h4-9H,1-3H3.
What are the key properties of (4-bromo-2-chloro-6-methylphenyl) 3-(dimethylsulfamoyl)benzoate?
(4-bromo-2-chloro-6-methylphenyl) 3-(dimethylsulfamoyl)benzoate has a molecular weight of 432.72 g/mol, XLogP of 3.88, 4 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) 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 3581621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).