(E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid

C14H17NO5S — CID 104521958

IUPAC(E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)ccc1NC(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C14H17NO5S/c1-9-8-11(5-7-13(16)17)4-6-12(9)15-14(18)10(2)21(3,19)20/h4-8,10H,1-3H3,(H,15,18)(H,16,17)/b7-5+
InChIKeyBZFCSXCZHFVONZ-FNORWQNLSA-N
MW311.36 g/mol
LogP1.46
Rot. Bonds5

About (E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid

(E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid (PubChem CID 104521958) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is (E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid
PubChem CID104521958
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name(E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)ccc1NC(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C14H17NO5S/c1-9-8-11(5-7-13(16)17)4-6-12(9)15-14(18)10(2)21(3,19)20/h4-8,10H,1-3H3,(H,15,18)(H,16,17)/b7-5+
InChIKeyBZFCSXCZHFVONZ-FNORWQNLSA-N
XLogP1.46
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid
CID 79153655
3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid
CID 76906212
(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 94230941
3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 79807899
3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid
CID 76907747
(E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 109375048
3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid
CID 76946934
(E)-3-(3-methyl-4-sulfamoylphenyl)prop-2-enoic acid
CID 43137804
(2S)-N-(2,5-dimethylphenyl)-2-methylsulfonylpropanamide
CID 94024925
2-methyl-6-(2-methylsulfonylpropanoylamino)benzoic acid
CID 104517637
(E)-3-[3-(2-cyclopropylpropanoylamino)-4-methylphenyl]prop-2-enoic acid
CID 83149473

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid (CID 104521958) is (E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)ccc1NC(=O)C(C)S(C)(=O)=O.
What is the InChIKey of (E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid?
The InChIKey is BZFCSXCZHFVONZ-FNORWQNLSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-9-8-11(5-7-13(16)17)4-6-12(9)15-14(18)10(2)21(3,19)20/h4-8,10H,1-3H3,(H,15,18)(H,16,17)/b7-5+.
What are the key properties of (E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid has a molecular weight of 311.36 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 104521958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).