4-amino-2-(3-chloro-4-fluorophenyl)sulfonylbutanoic acid

C10H11ClFNO4S — CID 64695885

IUPAC4-amino-2-(3-chloro-4-fluorophenyl)sulfonylbutanoic acid
SMILESNCCC(C(=O)O)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H11ClFNO4S/c11-7-5-6(1-2-8(7)12)18(16,17)9(3-4-13)10(14)15/h1-2,5,9H,3-4,13H2,(H,14,15)
InChIKeyWSRUILKHGOINRL-UHFFFAOYSA-N
MW295.72 g/mol
LogP1.05
Rot. Bonds5

About 4-amino-2-(3-chloro-4-fluorophenyl)sulfonylbutanoic acid

4-amino-2-(3-chloro-4-fluorophenyl)sulfonylbutanoic acid (PubChem CID 64695885) has the molecular formula C10H11ClFNO4S and a molecular weight of 295.72 g/mol. Its IUPAC name is 4-amino-2-(3-chloro-4-fluorophenyl)sulfonylbutanoic acid.

Molecular Properties

Compound Name4-amino-2-(3-chloro-4-fluorophenyl)sulfonylbutanoic acid
PubChem CID64695885
Molecular FormulaC10H11ClFNO4S
Molecular Weight295.72 g/mol
Exact Mass295.01
IUPAC Name4-amino-2-(3-chloro-4-fluorophenyl)sulfonylbutanoic acid
SMILESNCCC(C(=O)O)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H11ClFNO4S/c11-7-5-6(1-2-8(7)12)18(16,17)9(3-4-13)10(14)15/h1-2,5,9H,3-4,13H2,(H,14,15)
InChIKeyWSRUILKHGOINRL-UHFFFAOYSA-N
XLogP1.05
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(3-chloro-4-fluorophenyl)sulfonylpropanoic acid
CID 65443416
1-(3-chloro-4-fluorophenyl)sulfonylethanethiol
CID 147177623
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 43091688
2-(3-chloro-4-fluorophenyl)sulfonylpropanenitrile
CID 55208345
2-(3,4-difluorophenyl)sulfonyl-3-methoxypropanoic acid
CID 103224429
2-[(3-chloro-4-fluorophenyl)sulfonylamino]acetic acid
CID 697755
2-(3-chloro-4-fluorophenyl)sulfonyl-N-cyclopropylpropanamide
CID 47218027
(2S,3R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 93302578
(E)-3-(3-chloro-4-fluorophenyl)sulfonylprop-2-enoic acid
CID 106435730
4-amino-2-(2-methylphenyl)sulfonylbutanoic acid
CID 64693402
3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid
CID 697756
2-[(3-chloro-4-fluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79261953

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-chloro-4-fluorophenyl)sulfonylbutanoic acid?
The IUPAC name of 4-amino-2-(3-chloro-4-fluorophenyl)sulfonylbutanoic acid (CID 64695885) is 4-amino-2-(3-chloro-4-fluorophenyl)sulfonylbutanoic acid.
What is the SMILES notation for 4-amino-2-(3-chloro-4-fluorophenyl)sulfonylbutanoic acid?
The canonical SMILES for 4-amino-2-(3-chloro-4-fluorophenyl)sulfonylbutanoic acid is NCCC(C(=O)O)S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-amino-2-(3-chloro-4-fluorophenyl)sulfonylbutanoic acid?
The InChIKey is WSRUILKHGOINRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO4S/c11-7-5-6(1-2-8(7)12)18(16,17)9(3-4-13)10(14)15/h1-2,5,9H,3-4,13H2,(H,14,15).
What are the key properties of 4-amino-2-(3-chloro-4-fluorophenyl)sulfonylbutanoic acid?
4-amino-2-(3-chloro-4-fluorophenyl)sulfonylbutanoic acid has a molecular weight of 295.72 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-chloro-4-fluorophenyl)sulfonylbutanoic acid is sourced from PubChem (CID 64695885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).