2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide

C12H18FNO4S — CID 107866862

IUPAC2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide
SMILESCCC(CO)(CO)NS(=O)(=O)c1cc(C)ccc1F
InChIInChI=1S/C12H18FNO4S/c1-3-12(7-15,8-16)14-19(17,18)11-6-9(2)4-5-10(11)13/h4-6,14-16H,3,7-8H2,1-2H3
InChIKeyXXJYXHHOFVGYSI-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.55
Rot. Bonds6

About 2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide

2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide (PubChem CID 107866862) has the molecular formula C12H18FNO4S and a molecular weight of 291.34 g/mol. Its IUPAC name is 2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide
PubChem CID107866862
Molecular FormulaC12H18FNO4S
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide
SMILESCCC(CO)(CO)NS(=O)(=O)c1cc(C)ccc1F
InChIInChI=1S/C12H18FNO4S/c1-3-12(7-15,8-16)14-19(17,18)11-6-9(2)4-5-10(11)13/h4-6,14-16H,3,7-8H2,1-2H3
InChIKeyXXJYXHHOFVGYSI-UHFFFAOYSA-N
XLogP0.55
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylbenzenesulfonamide
CID 115362967
4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62525141
2-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-methylpentanoic acid
CID 43619191
2-amino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 107843630
4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide
CID 107864487
2-amino-5-bromo-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 107864446
N-[3-(bromomethyl)pentan-3-yl]-2,5-dimethylbenzenesulfonamide
CID 114294055
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-fluorobenzenesulfonamide
CID 114008662
4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide
CID 107866688
3-cyano-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 107865863
2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide
CID 65042425
5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 116530284

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide?
The IUPAC name of 2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide (CID 107866862) is 2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide is CCC(CO)(CO)NS(=O)(=O)c1cc(C)ccc1F.
What is the InChIKey of 2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide?
The InChIKey is XXJYXHHOFVGYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO4S/c1-3-12(7-15,8-16)14-19(17,18)11-6-9(2)4-5-10(11)13/h4-6,14-16H,3,7-8H2,1-2H3.
What are the key properties of 2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide?
2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide has a molecular weight of 291.34 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide is sourced from PubChem (CID 107866862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).