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

C11H16FNO3S — CID 93084017

IUPAC4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide
SMILESCC[C@@H](CO)NS(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C11H16FNO3S/c1-3-10(7-14)13-17(15,16)11-5-4-9(12)6-8(11)2/h4-6,10,13-14H,3,7H2,1-2H3/t10-/m0/s1
InChIKeyZAMSPCCWBMYZNN-JTQLQIEISA-N
MW261.32 g/mol
LogP1.18
Rot. Bonds5

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

4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide (PubChem CID 93084017) has the molecular formula C11H16FNO3S and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide
PubChem CID93084017
Molecular FormulaC11H16FNO3S
Molecular Weight261.32 g/mol
Exact Mass261.08
IUPAC Name4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide
SMILESCC[C@@H](CO)NS(=O)(=O)c1ccc(F)cc1C
InChIInChI=1S/C11H16FNO3S/c1-3-10(7-14)13-17(15,16)11-5-4-9(12)6-8(11)2/h4-6,10,13-14H,3,7H2,1-2H3/t10-/m0/s1
InChIKeyZAMSPCCWBMYZNN-JTQLQIEISA-N
XLogP1.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-fluoro-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 93081228
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104981948
5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 107213678
N-(1-bromobutan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 114298374
2-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide
CID 61125035
4-fluoro-2-methyl-N-(3-oxopentan-2-yl)benzenesulfonamide
CID 64994107
2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 104981937
2-amino-N-(1-hydroxybutan-2-yl)-4-methylbenzenesulfonamide
CID 43498596
2-bromo-N-(1-hydroxybutan-2-yl)-4-methylbenzenesulfonamide
CID 43501641
5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 93081189
2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 93084038
N-(1-cyanobutyl)-4-fluoro-2-methylbenzenesulfonamide
CID 61122459

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide (CID 93084017) is 4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide is CC[C@@H](CO)NS(=O)(=O)c1ccc(F)cc1C.
What is the InChIKey of 4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is ZAMSPCCWBMYZNN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16FNO3S/c1-3-10(7-14)13-17(15,16)11-5-4-9(12)6-8(11)2/h4-6,10,13-14H,3,7H2,1-2H3/t10-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide?
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 261.32 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 93084017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).