4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid

C18H17NO5S — CID 6393649

IUPAC4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H17NO5S/c1-19(2)25(23,24)16-10-8-14(9-11-16)17(20)12-5-13-3-6-15(7-4-13)18(21)22/h3-12H,1-2H3,(H,21,22)/b12-5+
InChIKeyTZRYYLNVSNFNMG-LFYBBSHMSA-N
MW359.40 g/mol
LogP2.53
Rot. Bonds6

About 4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 6393649) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is 4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid
PubChem CID6393649
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C18H17NO5S/c1-19(2)25(23,24)16-10-8-14(9-11-16)17(20)12-5-13-3-6-15(7-4-13)18(21)22/h3-12H,1-2H3,(H,21,22)/b12-5+
InChIKeyTZRYYLNVSNFNMG-LFYBBSHMSA-N
XLogP2.53
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.53
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

4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447517
N,N-dimethyl-4-[3-(2,4,5-trimethylphenyl)prop-2-enoyl]benzenesulfonamide
CID 74252367
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
4-[3-(2-fluorophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4041053
4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447533
4-[3-(2,5-dimethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4015705
4-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 9448299
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
4-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 6214366
4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4812918
4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447525
4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile
CID 71317688

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid (CID 6393649) is 4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid is CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is TZRYYLNVSNFNMG-LFYBBSHMSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-19(2)25(23,24)16-10-8-14(9-11-16)17(20)12-5-13-3-6-15(7-4-13)18(21)22/h3-12H,1-2H3,(H,21,22)/b12-5+.
What are the key properties of 4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 359.40 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-(dimethylsulfamoyl)phenyl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 6393649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).