3-fluoro-4-[(2-hydroxy-2-methylbutyl)amino]benzenesulfonamide

C11H17FN2O3S — CID 65108563

IUPAC3-fluoro-4-[(2-hydroxy-2-methylbutyl)amino]benzenesulfonamide
SMILESCCC(C)(O)CNc1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C11H17FN2O3S/c1-3-11(2,15)7-14-10-5-4-8(6-9(10)12)18(13,16)17/h4-6,14-15H,3,7H2,1-2H3,(H2,13,16,17)
InChIKeyHCIIJUKEFWHHPN-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.05
Rot. Bonds5

About 3-fluoro-4-[(2-hydroxy-2-methylbutyl)amino]benzenesulfonamide

3-fluoro-4-[(2-hydroxy-2-methylbutyl)amino]benzenesulfonamide (PubChem CID 65108563) has the molecular formula C11H17FN2O3S and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-fluoro-4-[(2-hydroxy-2-methylbutyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[(2-hydroxy-2-methylbutyl)amino]benzenesulfonamide
PubChem CID65108563
Molecular FormulaC11H17FN2O3S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name3-fluoro-4-[(2-hydroxy-2-methylbutyl)amino]benzenesulfonamide
SMILESCCC(C)(O)CNc1ccc(S(N)(=O)=O)cc1F
InChIInChI=1S/C11H17FN2O3S/c1-3-11(2,15)7-14-10-5-4-8(6-9(10)12)18(13,16)17/h4-6,14-15H,3,7H2,1-2H3,(H2,13,16,17)
InChIKeyHCIIJUKEFWHHPN-UHFFFAOYSA-N
XLogP1.05
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 ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-hydroxy-2-methylbutyl)amino]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[(2-hydroxy-2-methylbutyl)amino]benzenesulfonamide (CID 65108563) is 3-fluoro-4-[(2-hydroxy-2-methylbutyl)amino]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[(2-hydroxy-2-methylbutyl)amino]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[(2-hydroxy-2-methylbutyl)amino]benzenesulfonamide is CCC(C)(O)CNc1ccc(S(N)(=O)=O)cc1F.
What is the InChIKey of 3-fluoro-4-[(2-hydroxy-2-methylbutyl)amino]benzenesulfonamide?
The InChIKey is HCIIJUKEFWHHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O3S/c1-3-11(2,15)7-14-10-5-4-8(6-9(10)12)18(13,16)17/h4-6,14-15H,3,7H2,1-2H3,(H2,13,16,17).
What are the key properties of 3-fluoro-4-[(2-hydroxy-2-methylbutyl)amino]benzenesulfonamide?
3-fluoro-4-[(2-hydroxy-2-methylbutyl)amino]benzenesulfonamide has a molecular weight of 276.33 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-hydroxy-2-methylbutyl)amino]benzenesulfonamide is sourced from PubChem (CID 65108563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).