methyl 4-[[3-(bromomethyl)phenyl]sulfonylamino]benzoate

C15H14BrNO4S — CID 171621059

IUPACmethyl 4-[[3-(bromomethyl)phenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2cccc(CBr)c2)cc1
InChIInChI=1S/C15H14BrNO4S/c1-21-15(18)12-5-7-13(8-6-12)17-22(19,20)14-4-2-3-11(9-14)10-16/h2-9,17H,10H2,1H3
InChIKeySMUJEBNRBSPXKE-UHFFFAOYSA-N
MW384.25 g/mol
LogP3.17
Rot. Bonds5

About methyl 4-[[3-(bromomethyl)phenyl]sulfonylamino]benzoate

methyl 4-[[3-(bromomethyl)phenyl]sulfonylamino]benzoate (PubChem CID 171621059) has the molecular formula C15H14BrNO4S and a molecular weight of 384.25 g/mol. Its IUPAC name is methyl 4-[[3-(bromomethyl)phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(bromomethyl)phenyl]sulfonylamino]benzoate
PubChem CID171621059
Molecular FormulaC15H14BrNO4S
Molecular Weight384.25 g/mol
Exact Mass382.98
IUPAC Namemethyl 4-[[3-(bromomethyl)phenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2cccc(CBr)c2)cc1
InChIInChI=1S/C15H14BrNO4S/c1-21-15(18)12-5-7-13(8-6-12)17-22(19,20)14-4-2-3-11(9-14)10-16/h2-9,17H,10H2,1H3
InChIKeySMUJEBNRBSPXKE-UHFFFAOYSA-N
XLogP3.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 3-[(4-aminophenyl)sulfamoyl]benzoate
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methyl 4-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
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methyl 4-[(3-bromophenyl)sulfamoyl]benzoate
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methyl 4-[[4-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoylmethyl]benzoate
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N-[4-(bromomethyl)phenyl]-3-fluorobenzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(bromomethyl)phenyl]sulfonylamino]benzoate?
The IUPAC name of methyl 4-[[3-(bromomethyl)phenyl]sulfonylamino]benzoate (CID 171621059) is methyl 4-[[3-(bromomethyl)phenyl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[[3-(bromomethyl)phenyl]sulfonylamino]benzoate?
The canonical SMILES for methyl 4-[[3-(bromomethyl)phenyl]sulfonylamino]benzoate is COC(=O)c1ccc(NS(=O)(=O)c2cccc(CBr)c2)cc1.
What is the InChIKey of methyl 4-[[3-(bromomethyl)phenyl]sulfonylamino]benzoate?
The InChIKey is SMUJEBNRBSPXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4S/c1-21-15(18)12-5-7-13(8-6-12)17-22(19,20)14-4-2-3-11(9-14)10-16/h2-9,17H,10H2,1H3.
What are the key properties of methyl 4-[[3-(bromomethyl)phenyl]sulfonylamino]benzoate?
methyl 4-[[3-(bromomethyl)phenyl]sulfonylamino]benzoate has a molecular weight of 384.25 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(bromomethyl)phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 171621059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).