3-[ethyl-[(3-fluorophenyl)methyl]sulfamoyl]propanoic acid

C12H16FNO4S — CID 60948155

IUPAC3-[ethyl-[(3-fluorophenyl)methyl]sulfamoyl]propanoic acid
SMILESCCN(Cc1cccc(F)c1)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C12H16FNO4S/c1-2-14(19(17,18)7-6-12(15)16)9-10-4-3-5-11(13)8-10/h3-5,8H,2,6-7,9H2,1H3,(H,15,16)
InChIKeyLROLMMHTOCUVSN-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.45
Rot. Bonds7

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

3-[ethyl-[(3-fluorophenyl)methyl]sulfamoyl]propanoic acid (PubChem CID 60948155) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[ethyl-[(3-fluorophenyl)methyl]sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(3-fluorophenyl)methyl]sulfamoyl]propanoic acid
PubChem CID60948155
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name3-[ethyl-[(3-fluorophenyl)methyl]sulfamoyl]propanoic acid
SMILESCCN(Cc1cccc(F)c1)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C12H16FNO4S/c1-2-14(19(17,18)7-6-12(15)16)9-10-4-3-5-11(13)8-10/h3-5,8H,2,6-7,9H2,1H3,(H,15,16)
InChIKeyLROLMMHTOCUVSN-UHFFFAOYSA-N
XLogP1.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 646687
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(N-benzylaminosulfonyl)acetic acid
CID 28773962
N-(4-fluorobenzyl)-N-(methylsulfonyl)glycine
CID 308231
3-[(2-Fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 23798027
3-[(4-Fluoro-3-methylphenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]propanoic acid
CID 23959599
2-[Benzyl[(heptadecafluorooctyl)sulfonyl]amino]acetic acid
CID 10532242
3-[[4-(Trifluoromethyl)phenyl]methylsulfamoyl]propanoic acid
CID 62881647
N-[(2-fluoro-5-trimethylstannylphenyl)methyl]-N-methylethanesulfonamide
CID 69924935
3-[3-Fluoro-4-[[methyl(methylsulfonyl)amino]methyl]phenyl]propanoic acid
CID 123569085
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CID 140317953

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(3-fluorophenyl)methyl]sulfamoyl]propanoic acid?
The IUPAC name of 3-[ethyl-[(3-fluorophenyl)methyl]sulfamoyl]propanoic acid (CID 60948155) is 3-[ethyl-[(3-fluorophenyl)methyl]sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[ethyl-[(3-fluorophenyl)methyl]sulfamoyl]propanoic acid?
The canonical SMILES for 3-[ethyl-[(3-fluorophenyl)methyl]sulfamoyl]propanoic acid is CCN(Cc1cccc(F)c1)S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[ethyl-[(3-fluorophenyl)methyl]sulfamoyl]propanoic acid?
The InChIKey is LROLMMHTOCUVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-2-14(19(17,18)7-6-12(15)16)9-10-4-3-5-11(13)8-10/h3-5,8H,2,6-7,9H2,1H3,(H,15,16).
What are the key properties of 3-[ethyl-[(3-fluorophenyl)methyl]sulfamoyl]propanoic acid?
3-[ethyl-[(3-fluorophenyl)methyl]sulfamoyl]propanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(3-fluorophenyl)methyl]sulfamoyl]propanoic acid is sourced from PubChem (CID 60948155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).