2-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid

C12H13ClFNO4S — CID 43172952

IUPAC2-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid
SMILESCC(NS(=O)(=O)c1ccc(F)c(Cl)c1)(C(=O)O)C1CC1
InChIInChI=1S/C12H13ClFNO4S/c1-12(11(16)17,7-2-3-7)15-20(18,19)8-4-5-10(14)9(13)6-8/h4-7,15H,2-3H2,1H3,(H,16,17)
InChIKeyLMXWIHAQZTVMSI-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.01
Rot. Bonds5

About 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid

2-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid (PubChem CID 43172952) has the molecular formula C12H13ClFNO4S and a molecular weight of 321.76 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid
PubChem CID43172952
Molecular FormulaC12H13ClFNO4S
Molecular Weight321.76 g/mol
Exact Mass321.02
IUPAC Name2-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid
SMILESCC(NS(=O)(=O)c1ccc(F)c(Cl)c1)(C(=O)O)C1CC1
InChIInChI=1S/C12H13ClFNO4S/c1-12(11(16)17,7-2-3-7)15-20(18,19)8-4-5-10(14)9(13)6-8/h4-7,15H,2-3H2,1H3,(H,16,17)
InChIKeyLMXWIHAQZTVMSI-UHFFFAOYSA-N
XLogP2.01
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-2-[(3-fluoro-4-methoxyphenyl)sulfonylamino]propanoic acid
CID 43361649
3-[(3-chloro-4-fluorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
CID 65266269
2-cyclopropyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid
CID 43361631
2-cyclopropyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoic acid
CID 43361659
2-cyclopropyl-2-[(2,4-difluorophenyl)sulfonylamino]propanoic acid
CID 43341778
2-[(4-bromo-2-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid
CID 116527308
2-cyclopropyl-2-[(4-propylphenyl)sulfonylamino]propanoic acid
CID 43361662
3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluorobenzenesulfonamide
CID 107847991
3-[(3,4-dichlorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
CID 65265968
3-[(3-chloro-4-fluorophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 66031557
2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]-2-cyclopropylpropanoic acid
CID 43361670
3-chloro-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106169609

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid (CID 43172952) is 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid is CC(NS(=O)(=O)c1ccc(F)c(Cl)c1)(C(=O)O)C1CC1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid?
The InChIKey is LMXWIHAQZTVMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO4S/c1-12(11(16)17,7-2-3-7)15-20(18,19)8-4-5-10(14)9(13)6-8/h4-7,15H,2-3H2,1H3,(H,16,17).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid?
2-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid has a molecular weight of 321.76 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-cyclopropylpropanoic acid is sourced from PubChem (CID 43172952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).