3-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenyl]propanoic acid

C14H21NO5S — CID 81035572

IUPAC3-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenyl]propanoic acid
SMILESCCOCCN(C)S(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H21NO5S/c1-3-20-11-10-15(2)21(18,19)13-7-4-12(5-8-13)6-9-14(16)17/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,16,17)
InChIKeyGBJGYHIBZGITLX-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.36
Rot. Bonds9

About 3-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenyl]propanoic acid

3-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenyl]propanoic acid (PubChem CID 81035572) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenyl]propanoic acid
PubChem CID81035572
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name3-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenyl]propanoic acid
SMILESCCOCCN(C)S(=O)(=O)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C14H21NO5S/c1-3-20-11-10-15(2)21(18,19)13-7-4-12(5-8-13)6-9-14(16)17/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,16,17)
InChIKeyGBJGYHIBZGITLX-UHFFFAOYSA-N
XLogP1.36
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid
CID 54876098
2-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenoxy]acetic acid
CID 81036384
3-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenyl]propanoic acid
CID 63866568
3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid
CID 82164400
4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43244916
4-ethoxy-N-(2-ethoxyethyl)-3-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 81063847
3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid
CID 58712936
3-(4-propylsulfonylphenyl)propanoic acid
CID 43140837
3-[bis(2-ethoxyethyl)sulfamoyl-methylamino]propanoic acid
CID 82960749
N,4-dibutyl-N-methylbenzenesulfonamide
CID 3736049
4-ethoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 87032847
3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)-methylsulfamoyl]phenyl]propanoic acid
CID 91643754

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenyl]propanoic acid (CID 81035572) is 3-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenyl]propanoic acid is CCOCCN(C)S(=O)(=O)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenyl]propanoic acid?
The InChIKey is GBJGYHIBZGITLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-3-20-11-10-15(2)21(18,19)13-7-4-12(5-8-13)6-9-14(16)17/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenyl]propanoic acid?
3-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenyl]propanoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenyl]propanoic acid is sourced from PubChem (CID 81035572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).