2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid

C17H17NO4S — CID 66675687

IUPAC2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESCC(=Cc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)O
InChIInChI=1S/C17H17NO4S/c1-12-3-9-16(10-4-12)23(21,22)18-15-7-5-14(6-8-15)11-13(2)17(19)20/h3-11,18H,1-2H3,(H,19,20)
InChIKeyIZLZUEISMZCHLN-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.28
Rot. Bonds5

About 2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid

2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid (PubChem CID 66675687) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
PubChem CID66675687
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
SMILESCC(=Cc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)O
InChIInChI=1S/C17H17NO4S/c1-12-3-9-16(10-4-12)23(21,22)18-15-7-5-14(6-8-15)11-13(2)17(19)20/h3-11,18H,1-2H3,(H,19,20)
InChIKeyIZLZUEISMZCHLN-UHFFFAOYSA-N
XLogP3.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.28
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-[4-[(Z)-2-hydroxy-3-phenylprop-2-enoyl]phenyl]-4-methylbenzenesulfonamide
CID 69404472
(E)-N-hydroxy-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 10914552
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
N-[4-[[4-(4-methylanilino)phenyl]sulfamoyl]phenyl]acetamide
CID 112986068
(2E,4E)-5-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-4-methylpenta-2,4-dienoic acid
CID 11176374
4-[(4-methylphenyl)sulfonylamino]benzamide
CID 837332
N-(4-methylphenyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 2687815
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
2-amino-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 134108932
4-(bromomethyl)-N-(4-methylphenyl)benzenesulfonamide
CID 65481186
4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689392
3-(4-chlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 4052068

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The IUPAC name of 2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid (CID 66675687) is 2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid is CC(=Cc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
The InChIKey is IZLZUEISMZCHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-12-3-9-16(10-4-12)23(21,22)18-15-7-5-14(6-8-15)11-13(2)17(19)20/h3-11,18H,1-2H3,(H,19,20).
What are the key properties of 2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid?
2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid has a molecular weight of 331.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66675687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).