3-[ethyl-(2-fluoro-5-methylphenyl)sulfonylamino]butanoic acid

C13H18FNO4S — CID 62826714

IUPAC3-[ethyl-(2-fluoro-5-methylphenyl)sulfonylamino]butanoic acid
SMILESCCN(C(C)CC(=O)O)S(=O)(=O)c1cc(C)ccc1F
InChIInChI=1S/C13H18FNO4S/c1-4-15(10(3)8-13(16)17)20(18,19)12-7-9(2)5-6-11(12)14/h5-7,10H,4,8H2,1-3H3,(H,16,17)
InChIKeyBVQFNYKSOLNZCB-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.01
Rot. Bonds6

About 3-[ethyl-(2-fluoro-5-methylphenyl)sulfonylamino]butanoic acid

3-[ethyl-(2-fluoro-5-methylphenyl)sulfonylamino]butanoic acid (PubChem CID 62826714) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is 3-[ethyl-(2-fluoro-5-methylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-(2-fluoro-5-methylphenyl)sulfonylamino]butanoic acid
PubChem CID62826714
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name3-[ethyl-(2-fluoro-5-methylphenyl)sulfonylamino]butanoic acid
SMILESCCN(C(C)CC(=O)O)S(=O)(=O)c1cc(C)ccc1F
InChIInChI=1S/C13H18FNO4S/c1-4-15(10(3)8-13(16)17)20(18,19)12-7-9(2)5-6-11(12)14/h5-7,10H,4,8H2,1-3H3,(H,16,17)
InChIKeyBVQFNYKSOLNZCB-UHFFFAOYSA-N
XLogP2.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]butanoic acid
CID 62827784
3-[(2,6-difluorophenyl)sulfonyl-ethylamino]butanoic acid
CID 62827786
methyl (2S)-2-[benzyl-(2-fluoro-5-methylphenyl)sulfonylamino]propanoate
CID 75396161
3-[(2,3-dichlorophenyl)sulfonyl-ethylamino]butanoic acid
CID 62827080
N-ethyl-2-fluoro-N-(3-hydroxypropyl)-5-methylbenzenesulfonamide
CID 115755454
5-amino-N-ethyl-2-fluoro-N-propan-2-ylbenzenesulfonamide
CID 43265424
N-butan-2-yl-N-ethyl-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 43454763
2-[(2-fluoro-5-methylphenyl)sulfonyl-prop-2-ynylamino]acetic acid
CID 79274784
N-(1-cyanoethyl)-N-ethyl-2-fluoro-4-methylbenzenesulfonamide
CID 167780707
3-[(4-carbamoylphenyl)sulfonyl-ethylamino]butanoic acid
CID 62826009
3-[ethyl-(4-propylphenyl)sulfonylamino]butanoic acid
CID 62827439
2-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-4-fluorobenzoic acid
CID 102919462

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-fluoro-5-methylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of 3-[ethyl-(2-fluoro-5-methylphenyl)sulfonylamino]butanoic acid (CID 62826714) is 3-[ethyl-(2-fluoro-5-methylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for 3-[ethyl-(2-fluoro-5-methylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for 3-[ethyl-(2-fluoro-5-methylphenyl)sulfonylamino]butanoic acid is CCN(C(C)CC(=O)O)S(=O)(=O)c1cc(C)ccc1F.
What is the InChIKey of 3-[ethyl-(2-fluoro-5-methylphenyl)sulfonylamino]butanoic acid?
The InChIKey is BVQFNYKSOLNZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-4-15(10(3)8-13(16)17)20(18,19)12-7-9(2)5-6-11(12)14/h5-7,10H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 3-[ethyl-(2-fluoro-5-methylphenyl)sulfonylamino]butanoic acid?
3-[ethyl-(2-fluoro-5-methylphenyl)sulfonylamino]butanoic acid has a molecular weight of 303.35 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-fluoro-5-methylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 62826714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).