3-[ethyl-[1-(4-fluorophenyl)ethyl]sulfamoyl]propanoic acid

C13H18FNO4S — CID 60950713

IUPAC3-[ethyl-[1-(4-fluorophenyl)ethyl]sulfamoyl]propanoic acid
SMILESCCN(C(C)c1ccc(F)cc1)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C13H18FNO4S/c1-3-15(20(18,19)9-8-13(16)17)10(2)11-4-6-12(14)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyVDVDBBIELKEPND-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.01
Rot. Bonds7

About 3-[ethyl-[1-(4-fluorophenyl)ethyl]sulfamoyl]propanoic acid

3-[ethyl-[1-(4-fluorophenyl)ethyl]sulfamoyl]propanoic acid (PubChem CID 60950713) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is 3-[ethyl-[1-(4-fluorophenyl)ethyl]sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[1-(4-fluorophenyl)ethyl]sulfamoyl]propanoic acid
PubChem CID60950713
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name3-[ethyl-[1-(4-fluorophenyl)ethyl]sulfamoyl]propanoic acid
SMILESCCN(C(C)c1ccc(F)cc1)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C13H18FNO4S/c1-3-15(20(18,19)9-8-13(16)17)10(2)11-4-6-12(14)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyVDVDBBIELKEPND-UHFFFAOYSA-N
XLogP2.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[(1R)-1-(3-fluorophenyl)ethyl]-N-(3-hydroxypropylsulfonyl)carbamate
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tert-butyl N-[(1R)-1-(2-fluorophenyl)ethyl]-N-(3-hydroxypropylsulfonyl)carbamate
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CID 6995206

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[1-(4-fluorophenyl)ethyl]sulfamoyl]propanoic acid?
The IUPAC name of 3-[ethyl-[1-(4-fluorophenyl)ethyl]sulfamoyl]propanoic acid (CID 60950713) is 3-[ethyl-[1-(4-fluorophenyl)ethyl]sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[ethyl-[1-(4-fluorophenyl)ethyl]sulfamoyl]propanoic acid?
The canonical SMILES for 3-[ethyl-[1-(4-fluorophenyl)ethyl]sulfamoyl]propanoic acid is CCN(C(C)c1ccc(F)cc1)S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[ethyl-[1-(4-fluorophenyl)ethyl]sulfamoyl]propanoic acid?
The InChIKey is VDVDBBIELKEPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-3-15(20(18,19)9-8-13(16)17)10(2)11-4-6-12(14)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[ethyl-[1-(4-fluorophenyl)ethyl]sulfamoyl]propanoic acid?
3-[ethyl-[1-(4-fluorophenyl)ethyl]sulfamoyl]propanoic acid has a molecular weight of 303.35 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[1-(4-fluorophenyl)ethyl]sulfamoyl]propanoic acid is sourced from PubChem (CID 60950713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).