phenyl 4-bromo-3-(dimethylsulfamoyl)benzoate

C15H14BrNO4S — CID 8765375

IUPACphenyl 4-bromo-3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cc(C(=O)Oc2ccccc2)ccc1Br
InChIInChI=1S/C15H14BrNO4S/c1-17(2)22(19,20)14-10-11(8-9-13(14)16)15(18)21-12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeyNNGDBGKOFGHKOJ-UHFFFAOYSA-N
MW384.25 g/mol
LogP2.92
Rot. Bonds4

About phenyl 4-bromo-3-(dimethylsulfamoyl)benzoate

phenyl 4-bromo-3-(dimethylsulfamoyl)benzoate (PubChem CID 8765375) has the molecular formula C15H14BrNO4S and a molecular weight of 384.25 g/mol. Its IUPAC name is phenyl 4-bromo-3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Namephenyl 4-bromo-3-(dimethylsulfamoyl)benzoate
PubChem CID8765375
Molecular FormulaC15H14BrNO4S
Molecular Weight384.25 g/mol
Exact Mass382.98
IUPAC Namephenyl 4-bromo-3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cc(C(=O)Oc2ccccc2)ccc1Br
InChIInChI=1S/C15H14BrNO4S/c1-17(2)22(19,20)14-10-11(8-9-13(14)16)15(18)21-12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeyNNGDBGKOFGHKOJ-UHFFFAOYSA-N
XLogP2.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 52.92
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-bromo-3-(dimethylsulfamoyl)-N-methyl-N-(2-phenoxyethyl)benzamide
CID 46798216
2-oxopropyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 7975289
4-bromo-3-(dimethylsulfamoyl)-N,N-dimethylbenzamide
CID 43011499
(3-bromophenyl) 4-(dimethylsulfamoyl)benzoate
CID 8017741
4-bromo-3-(dimethylsulfamoyl)-N-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 26698316
4-bromo-3-(dimethylsulfamoyl)-N-phenylmethoxybenzamide
CID 9227498
(3-bromophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8017745
(4-carbamoylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 26961474
phenyl 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate
CID 2668465
(3-methylphenyl)methyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 40613741
4-bromo-N-[cyclopropyl(phenyl)methyl]-3-(dimethylsulfamoyl)benzamide
CID 43037303
[2-oxo-2-(propan-2-ylamino)ethyl] 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 7975269

Frequently Asked Questions

What is the IUPAC name of phenyl 4-bromo-3-(dimethylsulfamoyl)benzoate?
The IUPAC name of phenyl 4-bromo-3-(dimethylsulfamoyl)benzoate (CID 8765375) is phenyl 4-bromo-3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for phenyl 4-bromo-3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for phenyl 4-bromo-3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cc(C(=O)Oc2ccccc2)ccc1Br.
What is the InChIKey of phenyl 4-bromo-3-(dimethylsulfamoyl)benzoate?
The InChIKey is NNGDBGKOFGHKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4S/c1-17(2)22(19,20)14-10-11(8-9-13(14)16)15(18)21-12-6-4-3-5-7-12/h3-10H,1-2H3.
What are the key properties of phenyl 4-bromo-3-(dimethylsulfamoyl)benzoate?
phenyl 4-bromo-3-(dimethylsulfamoyl)benzoate has a molecular weight of 384.25 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-bromo-3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 8765375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).