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

C22H19NO4S — CID 67019562

IUPAC3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H19NO4S/c24-21(25)15-14-17-8-7-13-20(16-17)28(26,27)23-22(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-16,22-23H,(H,24,25)
InChIKeyCFSVGWNQYUTEKK-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.85
Rot. Bonds7

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

3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 67019562) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is 3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID67019562
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C22H19NO4S/c24-21(25)15-14-17-8-7-13-20(16-17)28(26,27)23-22(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-16,22-23H,(H,24,25)
InChIKeyCFSVGWNQYUTEKK-UHFFFAOYSA-N
XLogP3.85
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.85
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

3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 54971829
3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019640
3-[3-(hexan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 76936994
(E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid
CID 22492494
3-[3-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019548
N-benzhydryl-3-fluorobenzenesulfonamide
CID 3697866
(E)-3-[3-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 20780415
(E)-3-[3-(cyclobutylsulfamoyl)phenyl]prop-2-enoic acid
CID 55066889
(E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 22492405
methyl (E)-3-[3-(1,2-diphenylethylsulfamoyl)phenyl]prop-2-enoate
CID 67019546
3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907979
3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 3530027

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid (CID 67019562) is 3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is CFSVGWNQYUTEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c24-21(25)15-14-17-8-7-13-20(16-17)28(26,27)23-22(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-16,22-23H,(H,24,25).
What are the key properties of 3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid?
3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 393.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 67019562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).