5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide

C11H17FN2O3S — CID 107213678

IUPAC5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
SMILESCC[C@@H](CO)NS(=O)(=O)c1cc(N)c(C)cc1F
InChIInChI=1S/C11H17FN2O3S/c1-3-8(6-15)14-18(16,17)11-5-10(13)7(2)4-9(11)12/h4-5,8,14-15H,3,6,13H2,1-2H3/t8-/m0/s1
InChIKeyLYXYYMIZKGDHGN-QMMMGPOBSA-N
MW276.33 g/mol
LogP0.77
Rot. Bonds5

About 5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide

5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 107213678) has the molecular formula C11H17FN2O3S and a molecular weight of 276.33 g/mol. Its IUPAC name is 5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
PubChem CID107213678
Molecular FormulaC11H17FN2O3S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
SMILESCC[C@@H](CO)NS(=O)(=O)c1cc(N)c(C)cc1F
InChIInChI=1S/C11H17FN2O3S/c1-3-8(6-15)14-18(16,17)11-5-10(13)7(2)4-9(11)12/h4-5,8,14-15H,3,6,13H2,1-2H3/t8-/m0/s1
InChIKeyLYXYYMIZKGDHGN-QMMMGPOBSA-N
XLogP0.77
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-chloro-4-fluoro-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 61112854
5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 93081189
2-amino-4-fluoro-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 93081228
2-amino-N-(1-hydroxybutan-2-yl)-4-methylbenzenesulfonamide
CID 43498596
5-amino-N-[(2R)-1-hydroxybutan-2-yl]-2,3-dimethylbenzenesulfonamide
CID 93081202
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide
CID 93084017
2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 104981937
5-amino-2,4-difluoro-N-(1-hydroxy-3-methoxypropan-2-yl)benzenesulfonamide
CID 106181976
5-amino-4-bromo-2-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)benzenesulfonamide
CID 106181683
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide
CID 104868981
2-amino-5-bromo-N-(1,3-dihydroxypropan-2-yl)-4-fluorobenzenesulfonamide
CID 106491866
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide
CID 103918620

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of 5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide (CID 107213678) is 5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide is CC[C@@H](CO)NS(=O)(=O)c1cc(N)c(C)cc1F.
What is the InChIKey of 5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is LYXYYMIZKGDHGN-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17FN2O3S/c1-3-8(6-15)14-18(16,17)11-5-10(13)7(2)4-9(11)12/h4-5,8,14-15H,3,6,13H2,1-2H3/t8-/m0/s1.
What are the key properties of 5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide?
5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 276.33 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 107213678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).