(2Z)-4-hydroxy-2-[(3-methylphenyl)-(4-sulfamoylphenyl)methylidene]butanoic acid

C18H19NO5S — CID 67599689

IUPAC(2Z)-4-hydroxy-2-[(3-methylphenyl)-(4-sulfamoylphenyl)methylidene]butanoic acid
SMILESCc1cccc(/C(=C(/CCO)C(=O)O)c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C18H19NO5S/c1-12-3-2-4-14(11-12)17(16(9-10-20)18(21)22)13-5-7-15(8-6-13)25(19,23)24/h2-8,11,20H,9-10H2,1H3,(H,21,22)(H2,19,23,24)/b17-16-
InChIKeyVLXCTPNDXJZXQM-MSUUIHNZSA-N
MW361.42 g/mol
LogP1.91
Rot. Bonds6

About (2Z)-4-hydroxy-2-[(3-methylphenyl)-(4-sulfamoylphenyl)methylidene]butanoic acid

(2Z)-4-hydroxy-2-[(3-methylphenyl)-(4-sulfamoylphenyl)methylidene]butanoic acid (PubChem CID 67599689) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is (2Z)-4-hydroxy-2-[(3-methylphenyl)-(4-sulfamoylphenyl)methylidene]butanoic acid.

Molecular Properties

Compound Name(2Z)-4-hydroxy-2-[(3-methylphenyl)-(4-sulfamoylphenyl)methylidene]butanoic acid
PubChem CID67599689
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name(2Z)-4-hydroxy-2-[(3-methylphenyl)-(4-sulfamoylphenyl)methylidene]butanoic acid
SMILESCc1cccc(/C(=C(/CCO)C(=O)O)c2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C18H19NO5S/c1-12-3-2-4-14(11-12)17(16(9-10-20)18(21)22)13-5-7-15(8-6-13)25(19,23)24/h2-8,11,20H,9-10H2,1H3,(H,21,22)(H2,19,23,24)/b17-16-
InChIKeyVLXCTPNDXJZXQM-MSUUIHNZSA-N
XLogP1.91
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
CID 70288880
4-benzoylbenzenesulfonamide
CID 70209200
3-methylbenzenesulfonamide
CID 69347063
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
(3-methylphenyl)-(4-methylsulfonylphenyl)methanone
CID 21262973
gallium tris(3-methylbenzoate)
CID 22604030
CID 101297342
CID 101297342
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 55356323
3-methylbenzoic acid
CID 7418
N'-[(3-methylphenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 108984696
hydroxymethyl 3-methylbenzoate
CID 54320661
potassium 4-sulfamoylbenzoate
CID 23684074

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-hydroxy-2-[(3-methylphenyl)-(4-sulfamoylphenyl)methylidene]butanoic acid?
The IUPAC name of (2Z)-4-hydroxy-2-[(3-methylphenyl)-(4-sulfamoylphenyl)methylidene]butanoic acid (CID 67599689) is (2Z)-4-hydroxy-2-[(3-methylphenyl)-(4-sulfamoylphenyl)methylidene]butanoic acid.
What is the SMILES notation for (2Z)-4-hydroxy-2-[(3-methylphenyl)-(4-sulfamoylphenyl)methylidene]butanoic acid?
The canonical SMILES for (2Z)-4-hydroxy-2-[(3-methylphenyl)-(4-sulfamoylphenyl)methylidene]butanoic acid is Cc1cccc(/C(=C(/CCO)C(=O)O)c2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of (2Z)-4-hydroxy-2-[(3-methylphenyl)-(4-sulfamoylphenyl)methylidene]butanoic acid?
The InChIKey is VLXCTPNDXJZXQM-MSUUIHNZSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-12-3-2-4-14(11-12)17(16(9-10-20)18(21)22)13-5-7-15(8-6-13)25(19,23)24/h2-8,11,20H,9-10H2,1H3,(H,21,22)(H2,19,23,24)/b17-16-.
What are the key properties of (2Z)-4-hydroxy-2-[(3-methylphenyl)-(4-sulfamoylphenyl)methylidene]butanoic acid?
(2Z)-4-hydroxy-2-[(3-methylphenyl)-(4-sulfamoylphenyl)methylidene]butanoic acid has a molecular weight of 361.42 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-hydroxy-2-[(3-methylphenyl)-(4-sulfamoylphenyl)methylidene]butanoic acid is sourced from PubChem (CID 67599689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).