3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid

C9H9ClFNO4S — CID 697756

IUPAC3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H9ClFNO4S/c10-7-5-6(1-2-8(7)11)17(15,16)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14)
InChIKeyQWDZIHCJRBNTMS-UHFFFAOYSA-N
MW281.69 g/mol
LogP1.23
Rot. Bonds5

About 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid

3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid (PubChem CID 697756) has the molecular formula C9H9ClFNO4S and a molecular weight of 281.69 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid
PubChem CID697756
Molecular FormulaC9H9ClFNO4S
Molecular Weight281.69 g/mol
Exact Mass280.99
IUPAC Name3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H9ClFNO4S/c10-7-5-6(1-2-8(7)11)17(15,16)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14)
InChIKeyQWDZIHCJRBNTMS-UHFFFAOYSA-N
XLogP1.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-4-fluorophenyl)sulfonylamino]acetic acid
CID 697755
3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid
CID 106605107
3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid
CID 63288390
(2-fluorophenyl)methyl 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 7806814
6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid
CID 3612894
(3-fluorophenyl)methyl 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 7806807
3-chloro-N-[2-(diethylamino)ethyl]-4-fluorobenzenesulfonamide
CID 8716582
N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-3-chloro-4-fluorobenzenesulfonamide
CID 90589237
3-[[7-(2-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid
CID 2146033
3-chloro-N-[(4-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 26945724
3-[(2-chloro-4-pyridinyl)sulfonylamino]propanoic acid
CID 61249244
3-chloro-4-fluoro-N-(2-hydroxypropyl)benzenesulfonamide
CID 43502351

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid (CID 697756) is 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid is O=C(O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid?
The InChIKey is QWDZIHCJRBNTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO4S/c10-7-5-6(1-2-8(7)11)17(15,16)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid?
3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid has a molecular weight of 281.69 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 697756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).