(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]butanoic acid

C12H16FNO4S — CID 107326445

IUPAC(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]butanoic acid
SMILESCC[C@@H](NS(=O)(=O)c1c(C)cc(F)cc1C)C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-4-10(12(15)16)14-19(17,18)11-7(2)5-9(13)6-8(11)3/h5-6,10,14H,4H2,1-3H3,(H,15,16)/t10-/m1/s1
InChIKeyRQSKQWDNOBEMIK-SNVBAGLBSA-N
MW289.33 g/mol
LogP1.58
Rot. Bonds5

About (2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]butanoic acid

(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]butanoic acid (PubChem CID 107326445) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is (2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]butanoic acid
PubChem CID107326445
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]butanoic acid
SMILESCC[C@@H](NS(=O)(=O)c1c(C)cc(F)cc1C)C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-4-10(12(15)16)14-19(17,18)11-7(2)5-9(13)6-8(11)3/h5-6,10,14H,4H2,1-3H3,(H,15,16)/t10-/m1/s1
InChIKeyRQSKQWDNOBEMIK-SNVBAGLBSA-N
XLogP1.58
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,4,6-trifluorophenyl)sulfonylamino]butanoic acid
CID 54881567
(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 107326444
ethyl 2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]propanoate
CID 107327014
2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-N'-hydroxypentanimidamide
CID 107328387
2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]acetic acid
CID 107326194
(2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid
CID 81327907
4-fluoro-2,6-dimethyl-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 107326702
(2S)-2-[(3,5-difluorophenyl)sulfonylamino]pentanoic acid
CID 93252503
(2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]pentanoic acid
CID 104935403
2-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43470023
3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 106108260
(2R)-2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 122069288

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of (2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]butanoic acid (CID 107326445) is (2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]butanoic acid is CC[C@@H](NS(=O)(=O)c1c(C)cc(F)cc1C)C(=O)O.
What is the InChIKey of (2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]butanoic acid?
The InChIKey is RQSKQWDNOBEMIK-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-4-10(12(15)16)14-19(17,18)11-7(2)5-9(13)6-8(11)3/h5-6,10,14H,4H2,1-3H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]butanoic acid?
(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]butanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 107326445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).