3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid

C16H15NO4S — CID 67019640

IUPAC3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C16H15NO4S/c18-16(19)10-9-13-7-4-8-15(11-13)22(20,21)17-12-14-5-2-1-3-6-14/h1-11,17H,12H2,(H,18,19)
InChIKeyLFANDDJJRXIRSF-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.26
Rot. Bonds6

About 3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid

3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 67019640) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID67019640
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(S(=O)(=O)NCc2ccccc2)c1
InChIInChI=1S/C16H15NO4S/c18-16(19)10-9-13-7-4-8-15(11-13)22(20,21)17-12-14-5-2-1-3-6-14/h1-11,17H,12H2,(H,18,19)
InChIKeyLFANDDJJRXIRSF-UHFFFAOYSA-N
XLogP2.26
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-[(E)-4-hydroxy-3-oxobut-1-enyl]benzenesulfonamide
CID 159114117
(E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid
CID 22492494
3-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019525
3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907873
3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907979
3-[3-[[3-(methylamino)-3-oxopropyl]sulfamoyl]phenyl]prop-2-enoic acid
CID 76927143
3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019562
3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 76947502
3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 54971829
N-[4-(benzylsulfamoyl)phenyl]-3-phenylprop-2-enamide
CID 4928891
3-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]prop-2-enoic acid
CID 77045144
(E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 67019612

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid (CID 67019640) is 3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(S(=O)(=O)NCc2ccccc2)c1.
What is the InChIKey of 3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is LFANDDJJRXIRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c18-16(19)10-9-13-7-4-8-15(11-13)22(20,21)17-12-14-5-2-1-3-6-14/h1-11,17H,12H2,(H,18,19).
What are the key properties of 3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid?
3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 317.37 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 67019640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).