3-[(2,6-difluorophenyl)sulfonyl-ethylamino]butanoic acid

C12H15F2NO4S — CID 62827786

IUPAC3-[(2,6-difluorophenyl)sulfonyl-ethylamino]butanoic acid
SMILESCCN(C(C)CC(=O)O)S(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C12H15F2NO4S/c1-3-15(8(2)7-11(16)17)20(18,19)12-9(13)5-4-6-10(12)14/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyACGHCDVFCJXVIB-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.84
Rot. Bonds6

About 3-[(2,6-difluorophenyl)sulfonyl-ethylamino]butanoic acid

3-[(2,6-difluorophenyl)sulfonyl-ethylamino]butanoic acid (PubChem CID 62827786) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)sulfonyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)sulfonyl-ethylamino]butanoic acid
PubChem CID62827786
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Name3-[(2,6-difluorophenyl)sulfonyl-ethylamino]butanoic acid
SMILESCCN(C(C)CC(=O)O)S(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C12H15F2NO4S/c1-3-15(8(2)7-11(16)17)20(18,19)12-9(13)5-4-6-10(12)14/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyACGHCDVFCJXVIB-UHFFFAOYSA-N
XLogP1.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-(2-fluoro-5-methylphenyl)sulfonylamino]butanoic acid
CID 62826714
3-[(2,3-dichlorophenyl)sulfonyl-ethylamino]butanoic acid
CID 62827080
3-[ethyl-(4-propylphenyl)sulfonylamino]butanoic acid
CID 62827439
2-[(2,6-difluorophenyl)sulfonyl-methylamino]acetic acid
CID 43237883
2-[(2,6-difluorophenyl)sulfonyl-propylamino]acetic acid
CID 61007874
3-[(4-carbamoylphenyl)sulfonyl-ethylamino]butanoic acid
CID 62826009
3-[(2,4-dimethylphenyl)sulfonyl-ethylamino]butanoic acid
CID 62827784
3-[dimethylsulfamoyl(ethyl)amino]butanoic acid
CID 62826176
ethyl 2-[(2,6-difluorophenyl)sulfonyl-ethylamino]acetate
CID 61012274
3-[ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]butanoic acid
CID 62822271
3-[ethyl-[ethyl-(2-fluorophenyl)carbamoyl]amino]butanoic acid
CID 62827357
2-[(2,6-difluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265452

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorophenyl)sulfonyl-ethylamino]butanoic acid?
The IUPAC name of 3-[(2,6-difluorophenyl)sulfonyl-ethylamino]butanoic acid (CID 62827786) is 3-[(2,6-difluorophenyl)sulfonyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(2,6-difluorophenyl)sulfonyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[(2,6-difluorophenyl)sulfonyl-ethylamino]butanoic acid is CCN(C(C)CC(=O)O)S(=O)(=O)c1c(F)cccc1F.
What is the InChIKey of 3-[(2,6-difluorophenyl)sulfonyl-ethylamino]butanoic acid?
The InChIKey is ACGHCDVFCJXVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S/c1-3-15(8(2)7-11(16)17)20(18,19)12-9(13)5-4-6-10(12)14/h4-6,8H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2,6-difluorophenyl)sulfonyl-ethylamino]butanoic acid?
3-[(2,6-difluorophenyl)sulfonyl-ethylamino]butanoic acid has a molecular weight of 307.32 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorophenyl)sulfonyl-ethylamino]butanoic acid is sourced from PubChem (CID 62827786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).