3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid

C12H15NO4S — CID 54971829

IUPAC3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCC(C)NS(=O)(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C12H15NO4S/c1-9(2)13-18(16,17)11-5-3-4-10(8-11)6-7-12(14)15/h3-9,13H,1-2H3,(H,14,15)
InChIKeyWZKNQGKKJFYPEJ-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.47
Rot. Bonds5

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

3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 54971829) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID54971829
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCC(C)NS(=O)(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C12H15NO4S/c1-9(2)13-18(16,17)11-5-3-4-10(8-11)6-7-12(14)15/h3-9,13H,1-2H3,(H,14,15)
InChIKeyWZKNQGKKJFYPEJ-UHFFFAOYSA-N
XLogP1.47
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.47
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-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019562
3-[3-(hexan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 76936994
(E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 22492405
(E)-3-[3-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 20780415
(E)-3-[3-(cyclobutylsulfamoyl)phenyl]prop-2-enoic acid
CID 55066889
3-[3-[(4-sulfamoylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 3530027
3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907873
3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019640
3-[3-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019506
3-[3-[[3-(methylamino)-3-oxopropyl]sulfamoyl]phenyl]prop-2-enoic acid
CID 76927143
3-[3-[(4-methyl-1,3-thiazol-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907155
3-[3-[[4-(difluoromethoxy)phenyl]sulfamoyl]phenyl]prop-2-enoic acid
CID 67019652

Frequently Asked Questions

What is the IUPAC name of 3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid (CID 54971829) is 3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid is CC(C)NS(=O)(=O)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is WZKNQGKKJFYPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9(2)13-18(16,17)11-5-3-4-10(8-11)6-7-12(14)15/h3-9,13H,1-2H3,(H,14,15).
What are the key properties of 3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid?
3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 54971829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).