methyl (E)-3-[4-bromo-2-(phenylsulfamoyl)phenyl]prop-2-enoate

C16H14BrNO4S — CID 59613909

IUPACmethyl (E)-3-[4-bromo-2-(phenylsulfamoyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Br)cc1S(=O)(=O)Nc1ccccc1
InChIInChI=1S/C16H14BrNO4S/c1-22-16(19)10-8-12-7-9-13(17)11-15(12)23(20,21)18-14-5-3-2-4-6-14/h2-11,18H,1H3/b10-8+
InChIKeyBDQBGUYSONYRBT-CSKARUKUSA-N
MW396.26 g/mol
LogP3.44
Rot. Bonds5

About methyl (E)-3-[4-bromo-2-(phenylsulfamoyl)phenyl]prop-2-enoate

methyl (E)-3-[4-bromo-2-(phenylsulfamoyl)phenyl]prop-2-enoate (PubChem CID 59613909) has the molecular formula C16H14BrNO4S and a molecular weight of 396.26 g/mol. Its IUPAC name is methyl (E)-3-[4-bromo-2-(phenylsulfamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-bromo-2-(phenylsulfamoyl)phenyl]prop-2-enoate
PubChem CID59613909
Molecular FormulaC16H14BrNO4S
Molecular Weight396.26 g/mol
Exact Mass394.98
IUPAC Namemethyl (E)-3-[4-bromo-2-(phenylsulfamoyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(Br)cc1S(=O)(=O)Nc1ccccc1
InChIInChI=1S/C16H14BrNO4S/c1-22-16(19)10-8-12-7-9-13(17)11-15(12)23(20,21)18-14-5-3-2-4-6-14/h2-11,18H,1H3/b10-8+
InChIKeyBDQBGUYSONYRBT-CSKARUKUSA-N
XLogP3.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(4-bromo-2-fluorophenyl)prop-2-enoate
CID 18989439
methyl (E)-3-[2-(benzenesulfonamido)-4-chlorophenyl]prop-2-enoate
CID 11371593
methyl 3-[4-(benzenesulfonamido)phenyl]prop-2-enoate
CID 67019618
methyl (E)-3-(2-amino-5-bromophenyl)prop-2-enoate
CID 12534991
N-(2-benzoylphenyl)-5-bromo-2-methoxybenzenesulfonamide
CID 100743808
methyl 3-[2-(benzenesulfonamido)-5-ethylphenyl]prop-2-enoate
CID 54155813
methyl (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 102535216
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
methyl (E)-3-[2-[(3-bromophenyl)carbamoylamino]-4-chlorophenyl]prop-2-enoate
CID 11486663
methyl (E)-3-[2-[(3,4-dichlorophenyl)sulfonylamino]phenyl]prop-2-enoate
CID 59820149
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
methyl 2-(phenylsulfamoyl)benzoate
CID 7939210

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-bromo-2-(phenylsulfamoyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-bromo-2-(phenylsulfamoyl)phenyl]prop-2-enoate (CID 59613909) is methyl (E)-3-[4-bromo-2-(phenylsulfamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-bromo-2-(phenylsulfamoyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-bromo-2-(phenylsulfamoyl)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(Br)cc1S(=O)(=O)Nc1ccccc1.
What is the InChIKey of methyl (E)-3-[4-bromo-2-(phenylsulfamoyl)phenyl]prop-2-enoate?
The InChIKey is BDQBGUYSONYRBT-CSKARUKUSA-N. The full InChI is InChI=1S/C16H14BrNO4S/c1-22-16(19)10-8-12-7-9-13(17)11-15(12)23(20,21)18-14-5-3-2-4-6-14/h2-11,18H,1H3/b10-8+.
What are the key properties of methyl (E)-3-[4-bromo-2-(phenylsulfamoyl)phenyl]prop-2-enoate?
methyl (E)-3-[4-bromo-2-(phenylsulfamoyl)phenyl]prop-2-enoate has a molecular weight of 396.26 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-bromo-2-(phenylsulfamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 59613909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).