(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid

C12H15NO4S — CID 94230941

IUPAC(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
SMILESCCS(=O)(=O)Nc1ccc(/C=C/C(=O)O)cc1C
InChIInChI=1S/C12H15NO4S/c1-3-18(16,17)13-11-6-4-10(8-9(11)2)5-7-12(14)15/h4-8,13H,3H2,1-2H3,(H,14,15)/b7-5+
InChIKeyQMRLZCWNRZXJPN-FNORWQNLSA-N
MW269.32 g/mol
LogP1.85
Rot. Bonds5

About (E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid

(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid (PubChem CID 94230941) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
PubChem CID94230941
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
SMILESCCS(=O)(=O)Nc1ccc(/C=C/C(=O)O)cc1C
InChIInChI=1S/C12H15NO4S/c1-3-18(16,17)13-11-6-4-10(8-9(11)2)5-7-12(14)15/h4-8,13H,3H2,1-2H3,(H,14,15)/b7-5+
InChIKeyQMRLZCWNRZXJPN-FNORWQNLSA-N
XLogP1.85
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.85
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

3-[4-(ethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 54971236
3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 76994207
(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
(E)-3-[3-ethyl-4-(propylsulfonylamino)phenyl]prop-2-enoic acid
CID 81291331
(E)-3-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]prop-2-enoic acid
CID 114816706
3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid
CID 77045151
(E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid
CID 104521958
3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid
CID 79153655
(E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 109375048
3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 79807899
3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid
CID 76946934
(E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid
CID 43137804

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid (CID 94230941) is (E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid is CCS(=O)(=O)Nc1ccc(/C=C/C(=O)O)cc1C.
What is the InChIKey of (E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid?
The InChIKey is QMRLZCWNRZXJPN-FNORWQNLSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-3-18(16,17)13-11-6-4-10(8-9(11)2)5-7-12(14)15/h4-8,13H,3H2,1-2H3,(H,14,15)/b7-5+.
What are the key properties of (E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid?
(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 94230941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).