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

C13H18N2O5S — CID 114816706

IUPAC(E)-3-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]prop-2-enoic acid
SMILESCOCCNS(=O)(=O)Nc1ccc(/C=C/C(=O)O)cc1C
InChIInChI=1S/C13H18N2O5S/c1-10-9-11(4-6-13(16)17)3-5-12(10)15-21(18,19)14-7-8-20-2/h3-6,9,14-15H,7-8H2,1-2H3,(H,16,17)/b6-4+
InChIKeyKACHQRPAARCJQA-GQCTYLIASA-N
MW314.36 g/mol
LogP0.99
Rot. Bonds8

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

(E)-3-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]prop-2-enoic acid (PubChem CID 114816706) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is (E)-3-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]prop-2-enoic acid
PubChem CID114816706
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(E)-3-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]prop-2-enoic acid
SMILESCOCCNS(=O)(=O)Nc1ccc(/C=C/C(=O)O)cc1C
InChIInChI=1S/C13H18N2O5S/c1-10-9-11(4-6-13(16)17)3-5-12(10)15-21(18,19)14-7-8-20-2/h3-6,9,14-15H,7-8H2,1-2H3,(H,16,17)/b6-4+
InChIKeyKACHQRPAARCJQA-GQCTYLIASA-N
XLogP0.99
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-methoxypropylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 76994207
(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 94230941
3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid
CID 76946934
(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
3-(3-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169460774
5-fluoro-2-(2-methoxyethylsulfamoylamino)benzoic acid
CID 114814358
3-[3-(2,2-dimethylpropylsulfonylamino)-4-methylphenyl]prop-2-enoic acid
CID 77045151
(E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid
CID 94230901
5-bromo-4-fluoro-N-(2-methoxyethylsulfamoyl)-2-methylaniline
CID 107592648
(E)-3-[4-methyl-3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 109375048
3-[4-[(2-methoxyethylsulfonylamino)methyl]phenyl]prop-2-enoic acid
CID 76912727
(E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid
CID 104521958

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]prop-2-enoic acid (CID 114816706) is (E)-3-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]prop-2-enoic acid is COCCNS(=O)(=O)Nc1ccc(/C=C/C(=O)O)cc1C.
What is the InChIKey of (E)-3-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]prop-2-enoic acid?
The InChIKey is KACHQRPAARCJQA-GQCTYLIASA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-10-9-11(4-6-13(16)17)3-5-12(10)15-21(18,19)14-7-8-20-2/h3-6,9,14-15H,7-8H2,1-2H3,(H,16,17)/b6-4+.
What are the key properties of (E)-3-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]prop-2-enoic acid?
(E)-3-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]prop-2-enoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-methoxyethylsulfamoylamino)-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 114816706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).