3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid

C10H12FNO4S — CID 62674645

IUPAC3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid
SMILESCC(CNS(=O)(=O)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C10H12FNO4S/c1-7(10(13)14)6-12-17(15,16)9-4-2-3-8(11)5-9/h2-5,7,12H,6H2,1H3,(H,13,14)
InChIKeySPKNKAUZXMHCDP-UHFFFAOYSA-N
MW261.27 g/mol
LogP0.82
Rot. Bonds5

About 3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid

3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid (PubChem CID 62674645) has the molecular formula C10H12FNO4S and a molecular weight of 261.27 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid
PubChem CID62674645
Molecular FormulaC10H12FNO4S
Molecular Weight261.27 g/mol
Exact Mass261.05
IUPAC Name3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid
SMILESCC(CNS(=O)(=O)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C10H12FNO4S/c1-7(10(13)14)6-12-17(15,16)9-4-2-3-8(11)5-9/h2-5,7,12H,6H2,1H3,(H,13,14)
InChIKeySPKNKAUZXMHCDP-UHFFFAOYSA-N
XLogP0.82
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3-fluorophenyl)sulfonylamino]methyl]-3-methylbutanoic acid
CID 65221060
3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid
CID 55105551
3-fluoro-N-(2-hydroxy-3-methylbutyl)benzenesulfonamide
CID 115755002
3-[(3-fluorophenyl)sulfonylamino]-N'-hydroxy-2-methylpropanimidamide
CID 55102286
3-fluoro-N-(2-methoxypropyl)benzenesulfonamide
CID 102697449
(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 30049594
N-(3-amino-2-methylpropyl)-3-fluorobenzenesulfonamide;hydrochloride
CID 120582009
N-[(2R)-2-(ethylamino)propyl]-3-fluorobenzenesulfonamide;hydrochloride
CID 120664651
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 82844659
3-fluoro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834023
N-(2-aminobutyl)-3-fluorobenzenesulfonamide
CID 63731601
3-fluoro-N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 30170522

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid (CID 62674645) is 3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid is CC(CNS(=O)(=O)c1cccc(F)c1)C(=O)O.
What is the InChIKey of 3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid?
The InChIKey is SPKNKAUZXMHCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO4S/c1-7(10(13)14)6-12-17(15,16)9-4-2-3-8(11)5-9/h2-5,7,12H,6H2,1H3,(H,13,14).
What are the key properties of 3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid?
3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid has a molecular weight of 261.27 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62674645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).