(E)-3-[4-[1-(ethylsulfamoylamino)ethyl]phenyl]prop-2-enoic acid

C13H18N2O4S — CID 114812640

IUPAC(E)-3-[4-[1-(ethylsulfamoylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCCNS(=O)(=O)NC(C)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H18N2O4S/c1-3-14-20(18,19)15-10(2)12-7-4-11(5-8-12)6-9-13(16)17/h4-10,14-15H,3H2,1-2H3,(H,16,17)/b9-6+
InChIKeyLOSRCXCNLYUWPF-RMKNXTFCSA-N
MW298.36 g/mol
LogP1.29
Rot. Bonds7

About (E)-3-[4-[1-(ethylsulfamoylamino)ethyl]phenyl]prop-2-enoic acid

(E)-3-[4-[1-(ethylsulfamoylamino)ethyl]phenyl]prop-2-enoic acid (PubChem CID 114812640) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (E)-3-[4-[1-(ethylsulfamoylamino)ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[1-(ethylsulfamoylamino)ethyl]phenyl]prop-2-enoic acid
PubChem CID114812640
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(E)-3-[4-[1-(ethylsulfamoylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCCNS(=O)(=O)NC(C)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H18N2O4S/c1-3-14-20(18,19)15-10(2)12-7-4-11(5-8-12)6-9-13(16)17/h4-10,14-15H,3H2,1-2H3,(H,16,17)/b9-6+
InChIKeyLOSRCXCNLYUWPF-RMKNXTFCSA-N
XLogP1.29
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.29
H-Bond Donors ≤ 53
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-[1-(ethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 109375021
3-[4-[1-(2-methylpropylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77045146
3-[4-[1-(1-cyanoethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77072872
3-[4-[1-(2-methylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906064
3-[4-[1-(2,2-dimethylpropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906001
3-[4-[1-[(2-methylsulfanylacetyl)amino]ethyl]phenyl]prop-2-enoic acid
CID 77021756
(E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid
CID 94231086
(2S)-2-(ethylsulfamoylamino)-2-phenylacetic acid
CID 103862444
(E)-3-[4-[1-(2-cyclopropylpropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 83150230
3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid
CID 76906712
(E)-3-(4-propanoylphenyl)prop-2-enoic acid
CID 18348058
(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid
CID 22113252

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[1-(ethylsulfamoylamino)ethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[1-(ethylsulfamoylamino)ethyl]phenyl]prop-2-enoic acid (CID 114812640) is (E)-3-[4-[1-(ethylsulfamoylamino)ethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[1-(ethylsulfamoylamino)ethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[1-(ethylsulfamoylamino)ethyl]phenyl]prop-2-enoic acid is CCNS(=O)(=O)NC(C)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[1-(ethylsulfamoylamino)ethyl]phenyl]prop-2-enoic acid?
The InChIKey is LOSRCXCNLYUWPF-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-3-14-20(18,19)15-10(2)12-7-4-11(5-8-12)6-9-13(16)17/h4-10,14-15H,3H2,1-2H3,(H,16,17)/b9-6+.
What are the key properties of (E)-3-[4-[1-(ethylsulfamoylamino)ethyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[1-(ethylsulfamoylamino)ethyl]phenyl]prop-2-enoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[1-(ethylsulfamoylamino)ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114812640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).