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

C11H14FNO4S2 — CID 16776066

IUPAC2-[(3-fluorophenyl)sulfonylamino]-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(S)C(NS(=O)(=O)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C11H14FNO4S2/c1-11(2,18)9(10(14)15)13-19(16,17)8-5-3-4-7(12)6-8/h3-6,9,13,18H,1-2H3,(H,14,15)
InChIKeyXYTWIZXEFMTPIB-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.27
Rot. Bonds5

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

2-[(3-fluorophenyl)sulfonylamino]-3-methyl-3-sulfanylbutanoic acid (PubChem CID 16776066) has the molecular formula C11H14FNO4S2 and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)sulfonylamino]-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)sulfonylamino]-3-methyl-3-sulfanylbutanoic acid
PubChem CID16776066
Molecular FormulaC11H14FNO4S2
Molecular Weight307.37 g/mol
Exact Mass307.03
IUPAC Name2-[(3-fluorophenyl)sulfonylamino]-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(S)C(NS(=O)(=O)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C11H14FNO4S2/c1-11(2,18)9(10(14)15)13-19(16,17)8-5-3-4-7(12)6-8/h3-6,9,13,18H,1-2H3,(H,14,15)
InChIKeyXYTWIZXEFMTPIB-UHFFFAOYSA-N
XLogP1.27
TPSA83.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 30049594
2-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 61262307
(2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoic acid
CID 61142132
2-[[(3-fluorophenyl)sulfonylamino]methyl]-3-methylbutanoic acid
CID 65221060
(2R)-4-amino-2-[(3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 30052010
3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 62674645
N-benzhydryl-3-fluorobenzenesulfonamide
CID 3697866
5-[(3-fluorophenyl)sulfonylamino]hexanoic acid
CID 82855096
3-fluoro-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzenesulfonamide
CID 94217942
methyl 2-[(3-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 3854350
N-[3-[(3-fluorophenyl)sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 55538744
3-fluoro-N-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
CID 82724295

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)sulfonylamino]-3-methyl-3-sulfanylbutanoic acid?
The IUPAC name of 2-[(3-fluorophenyl)sulfonylamino]-3-methyl-3-sulfanylbutanoic acid (CID 16776066) is 2-[(3-fluorophenyl)sulfonylamino]-3-methyl-3-sulfanylbutanoic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)sulfonylamino]-3-methyl-3-sulfanylbutanoic acid?
The canonical SMILES for 2-[(3-fluorophenyl)sulfonylamino]-3-methyl-3-sulfanylbutanoic acid is CC(C)(S)C(NS(=O)(=O)c1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[(3-fluorophenyl)sulfonylamino]-3-methyl-3-sulfanylbutanoic acid?
The InChIKey is XYTWIZXEFMTPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4S2/c1-11(2,18)9(10(14)15)13-19(16,17)8-5-3-4-7(12)6-8/h3-6,9,13,18H,1-2H3,(H,14,15).
What are the key properties of 2-[(3-fluorophenyl)sulfonylamino]-3-methyl-3-sulfanylbutanoic acid?
2-[(3-fluorophenyl)sulfonylamino]-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 307.37 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)sulfonylamino]-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 16776066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).