2-[[(3-fluorophenyl)sulfonylamino]methyl]-3-methylbutanoic acid

C12H16FNO4S — CID 65221060

IUPAC2-[[(3-fluorophenyl)sulfonylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNS(=O)(=O)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-8(2)11(12(15)16)7-14-19(17,18)10-5-3-4-9(13)6-10/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)
InChIKeyOFDIOWUYUOWQHL-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.46
Rot. Bonds6

About 2-[[(3-fluorophenyl)sulfonylamino]methyl]-3-methylbutanoic acid

2-[[(3-fluorophenyl)sulfonylamino]methyl]-3-methylbutanoic acid (PubChem CID 65221060) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[[(3-fluorophenyl)sulfonylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(3-fluorophenyl)sulfonylamino]methyl]-3-methylbutanoic acid
PubChem CID65221060
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name2-[[(3-fluorophenyl)sulfonylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNS(=O)(=O)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-8(2)11(12(15)16)7-14-19(17,18)10-5-3-4-9(13)6-10/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)
InChIKeyOFDIOWUYUOWQHL-UHFFFAOYSA-N
XLogP1.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 62674645
3-fluoro-N-(2-hydroxy-3-methylbutyl)benzenesulfonamide
CID 115755002
3-fluoro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834023
3-fluoro-N-(2-methoxypropyl)benzenesulfonamide
CID 102697449
N-(3-amino-2-methylpropyl)-3-fluorobenzenesulfonamide;hydrochloride
CID 120582009
N-[(2R)-2-(ethylamino)propyl]-3-fluorobenzenesulfonamide;hydrochloride
CID 120664651
3-[(3-fluorophenyl)sulfonylamino]-N'-hydroxy-2-methylpropanimidamide
CID 55102286
N-(2-aminobutyl)-3-fluorobenzenesulfonamide
CID 63731601
(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 30049594
3-fluoro-N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 30170522
3-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
CID 66179000
2-[[(3-fluoro-2-pyridinyl)sulfonylamino]methyl]-3-methylbutanoic acid
CID 103298831

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-fluorophenyl)sulfonylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(3-fluorophenyl)sulfonylamino]methyl]-3-methylbutanoic acid (CID 65221060) is 2-[[(3-fluorophenyl)sulfonylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(3-fluorophenyl)sulfonylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(3-fluorophenyl)sulfonylamino]methyl]-3-methylbutanoic acid is CC(C)C(CNS(=O)(=O)c1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[[(3-fluorophenyl)sulfonylamino]methyl]-3-methylbutanoic acid?
The InChIKey is OFDIOWUYUOWQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-8(2)11(12(15)16)7-14-19(17,18)10-5-3-4-9(13)6-10/h3-6,8,11,14H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[[(3-fluorophenyl)sulfonylamino]methyl]-3-methylbutanoic acid?
2-[[(3-fluorophenyl)sulfonylamino]methyl]-3-methylbutanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-fluorophenyl)sulfonylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65221060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).