(3-bromophenyl) 4-(dimethylsulfamoyl)benzoate

C15H14BrNO4S — CID 8017741

IUPAC(3-bromophenyl) 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)Oc2cccc(Br)c2)cc1
InChIInChI=1S/C15H14BrNO4S/c1-17(2)22(19,20)14-8-6-11(7-9-14)15(18)21-13-5-3-4-12(16)10-13/h3-10H,1-2H3
InChIKeyKHUBZZJWCFFCFL-UHFFFAOYSA-N
MW384.25 g/mol
LogP2.92
Rot. Bonds4

About (3-bromophenyl) 4-(dimethylsulfamoyl)benzoate

(3-bromophenyl) 4-(dimethylsulfamoyl)benzoate (PubChem CID 8017741) has the molecular formula C15H14BrNO4S and a molecular weight of 384.25 g/mol. Its IUPAC name is (3-bromophenyl) 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(3-bromophenyl) 4-(dimethylsulfamoyl)benzoate
PubChem CID8017741
Molecular FormulaC15H14BrNO4S
Molecular Weight384.25 g/mol
Exact Mass382.98
IUPAC Name(3-bromophenyl) 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)Oc2cccc(Br)c2)cc1
InChIInChI=1S/C15H14BrNO4S/c1-17(2)22(19,20)14-8-6-11(7-9-14)15(18)21-13-5-3-4-12(16)10-13/h3-10H,1-2H3
InChIKeyKHUBZZJWCFFCFL-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

(3-bromophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8017745
(2,6-dimethylphenyl) 4-(dimethylsulfamoyl)benzoate
CID 4310062
phenyl 4-bromo-3-(dimethylsulfamoyl)benzoate
CID 8765375
methyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate
CID 17391310
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 4-(dimethylsulfamoyl)benzoate
CID 18226763
(3-methylphenyl) 4-methylsulfonylbenzoate
CID 26097547
(4-fluorophenyl) 3-(dimethylsulfamoyl)benzoate
CID 8764876
(2-pyridin-2-yl-1,3-benzoxazol-6-yl) 4-(dimethylsulfamoyl)benzoate
CID 110494740
(4-methoxycarbonylphenyl) 3-bromobenzoate
CID 2678010
(4-butoxycarbonylphenyl) 3-(dimethylsulfamoyl)benzoate
CID 8802721
(4-bromophenyl) 4-methylsulfonylbenzoate
CID 26096451
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl) 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of (3-bromophenyl) 4-(dimethylsulfamoyl)benzoate (CID 8017741) is (3-bromophenyl) 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for (3-bromophenyl) 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for (3-bromophenyl) 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)Oc2cccc(Br)c2)cc1.
What is the InChIKey of (3-bromophenyl) 4-(dimethylsulfamoyl)benzoate?
The InChIKey is KHUBZZJWCFFCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4S/c1-17(2)22(19,20)14-8-6-11(7-9-14)15(18)21-13-5-3-4-12(16)10-13/h3-10H,1-2H3.
What are the key properties of (3-bromophenyl) 4-(dimethylsulfamoyl)benzoate?
(3-bromophenyl) 4-(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 (3-bromophenyl) 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 8017741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).