2-[3-[[(E)-3-cyclopropylprop-2-enyl]sulfamoyl]-2,4,6-trimethylphenyl]acetic acid

C17H23NO4S — CID 139000314

IUPAC2-[3-[[(E)-3-cyclopropylprop-2-enyl]sulfamoyl]-2,4,6-trimethylphenyl]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)NC/C=C/C2CC2)c(C)c1CC(=O)O
InChIInChI=1S/C17H23NO4S/c1-11-9-12(2)17(13(3)15(11)10-16(19)20)23(21,22)18-8-4-5-14-6-7-14/h4-5,9,14,18H,6-8,10H2,1-3H3,(H,19,20)/b5-4+
InChIKeyBRTWFDXBDBRVCH-SNAWJCMRSA-N
MW337.44 g/mol
LogP2.48
Rot. Bonds7

About 2-[3-[[(E)-3-cyclopropylprop-2-enyl]sulfamoyl]-2,4,6-trimethylphenyl]acetic acid

2-[3-[[(E)-3-cyclopropylprop-2-enyl]sulfamoyl]-2,4,6-trimethylphenyl]acetic acid (PubChem CID 139000314) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-[3-[[(E)-3-cyclopropylprop-2-enyl]sulfamoyl]-2,4,6-trimethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(E)-3-cyclopropylprop-2-enyl]sulfamoyl]-2,4,6-trimethylphenyl]acetic acid
PubChem CID139000314
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name2-[3-[[(E)-3-cyclopropylprop-2-enyl]sulfamoyl]-2,4,6-trimethylphenyl]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)NC/C=C/C2CC2)c(C)c1CC(=O)O
InChIInChI=1S/C17H23NO4S/c1-11-9-12(2)17(13(3)15(11)10-16(19)20)23(21,22)18-8-4-5-14-6-7-14/h4-5,9,14,18H,6-8,10H2,1-3H3,(H,19,20)/b5-4+
InChIKeyBRTWFDXBDBRVCH-SNAWJCMRSA-N
XLogP2.48
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-[[(E)-3-cyclopropylprop-2-enyl]sulfamoyl]-2,4,6-trimethylphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(E)-3-cyclopropylprop-2-enyl]sulfamoyl]-2,4,6-trimethylphenyl]acetic acid?
The IUPAC name of 2-[3-[[(E)-3-cyclopropylprop-2-enyl]sulfamoyl]-2,4,6-trimethylphenyl]acetic acid (CID 139000314) is 2-[3-[[(E)-3-cyclopropylprop-2-enyl]sulfamoyl]-2,4,6-trimethylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[[(E)-3-cyclopropylprop-2-enyl]sulfamoyl]-2,4,6-trimethylphenyl]acetic acid?
The canonical SMILES for 2-[3-[[(E)-3-cyclopropylprop-2-enyl]sulfamoyl]-2,4,6-trimethylphenyl]acetic acid is Cc1cc(C)c(S(=O)(=O)NC/C=C/C2CC2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[3-[[(E)-3-cyclopropylprop-2-enyl]sulfamoyl]-2,4,6-trimethylphenyl]acetic acid?
The InChIKey is BRTWFDXBDBRVCH-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-11-9-12(2)17(13(3)15(11)10-16(19)20)23(21,22)18-8-4-5-14-6-7-14/h4-5,9,14,18H,6-8,10H2,1-3H3,(H,19,20)/b5-4+.
What are the key properties of 2-[3-[[(E)-3-cyclopropylprop-2-enyl]sulfamoyl]-2,4,6-trimethylphenyl]acetic acid?
2-[3-[[(E)-3-cyclopropylprop-2-enyl]sulfamoyl]-2,4,6-trimethylphenyl]acetic acid has a molecular weight of 337.44 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(E)-3-cyclopropylprop-2-enyl]sulfamoyl]-2,4,6-trimethylphenyl]acetic acid is sourced from PubChem (CID 139000314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).