3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid

C14H20N2O4S — CID 76947502

IUPAC3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid
SMILESCCN(C)CCNS(=O)(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C14H20N2O4S/c1-3-16(2)10-9-15-21(19,20)13-6-4-5-12(11-13)7-8-14(17)18/h4-8,11,15H,3,9-10H2,1-2H3,(H,17,18)
InChIKeyFGCINZFZBZSMJW-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.01
Rot. Bonds8

About 3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid

3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 76947502) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid
PubChem CID76947502
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid
SMILESCCN(C)CCNS(=O)(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C14H20N2O4S/c1-3-16(2)10-9-15-21(19,20)13-6-4-5-12(11-13)7-8-14(17)18/h4-8,11,15H,3,9-10H2,1-2H3,(H,17,18)
InChIKeyFGCINZFZBZSMJW-UHFFFAOYSA-N
XLogP1.01
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907873
3-[3-[[3-(methylamino)-3-oxopropyl]sulfamoyl]phenyl]prop-2-enoic acid
CID 76927143
(E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid
CID 22492494
3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907979
(E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid
CID 109375261
3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019640
(E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 67019612
3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 54971829
(E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 94233033
(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
3-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019525
3-[3-[methyl(2-methylbutan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76996682

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid (CID 76947502) is 3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid is CCN(C)CCNS(=O)(=O)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is FGCINZFZBZSMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-3-16(2)10-9-15-21(19,20)13-6-4-5-12(11-13)7-8-14(17)18/h4-8,11,15H,3,9-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid?
3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 312.39 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76947502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).