3-[2-methyl-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid

C14H19NO4S — CID 76907056

IUPAC3-[2-methyl-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCc1cc(S(=O)(=O)N(C)C(C)C)ccc1C=CC(=O)O
InChIInChI=1S/C14H19NO4S/c1-10(2)15(4)20(18,19)13-7-5-12(11(3)9-13)6-8-14(16)17/h5-10H,1-4H3,(H,16,17)
InChIKeyHVQMYMHDXHUUCC-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.12
Rot. Bonds5

About 3-[2-methyl-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid

3-[2-methyl-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 76907056) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[2-methyl-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID76907056
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-[2-methyl-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
SMILESCc1cc(S(=O)(=O)N(C)C(C)C)ccc1C=CC(=O)O
InChIInChI=1S/C14H19NO4S/c1-10(2)15(4)20(18,19)13-7-5-12(11(3)9-13)6-8-14(16)17/h5-10H,1-4H3,(H,16,17)
InChIKeyHVQMYMHDXHUUCC-UHFFFAOYSA-N
XLogP2.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(dimethylaminosulfamoyl)-2-methylphenyl]prop-2-enoic acid
CID 83022819
3-[2-methyl-4-(3-methylbutan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907956
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
(E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 55038436
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745
3-[3-chloro-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907027
3-(4-formyl-2-methylphenyl)prop-2-enoic acid
CID 169460435
3-[2-methyl-4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
CID 76907921
2-amino-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid
CID 154206653
(E)-3-[4-[1-(dimethylamino)propan-2-yl-ethylamino]-2-methylphenyl]prop-2-enoic acid
CID 103190096
(E)-3-[2-methyl-4-(2-methylpropanoylamino)phenyl]prop-2-enoic acid
CID 109374939
3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid
CID 76936642

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-methyl-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid (CID 76907056) is 3-[2-methyl-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-methyl-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methyl-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid is Cc1cc(S(=O)(=O)N(C)C(C)C)ccc1C=CC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is HVQMYMHDXHUUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10(2)15(4)20(18,19)13-7-5-12(11(3)9-13)6-8-14(16)17/h5-10H,1-4H3,(H,16,17).
What are the key properties of 3-[2-methyl-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid?
3-[2-methyl-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).