3-cyano-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide

C12H15FN2O4S — CID 107865863

IUPAC3-cyano-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
SMILESCCC(CO)(CO)NS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H15FN2O4S/c1-2-12(7-16,8-17)15-20(18,19)10-3-4-11(13)9(5-10)6-14/h3-5,15-17H,2,7-8H2,1H3
InChIKeyGRWXGACVCAMRJN-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.11
Rot. Bonds6

About 3-cyano-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide

3-cyano-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide (PubChem CID 107865863) has the molecular formula C12H15FN2O4S and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
PubChem CID107865863
Molecular FormulaC12H15FN2O4S
Molecular Weight302.33 g/mol
Exact Mass302.07
IUPAC Name3-cyano-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
SMILESCCC(CO)(CO)NS(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H15FN2O4S/c1-2-12(7-16,8-17)15-20(18,19)10-3-4-11(13)9(5-10)6-14/h3-5,15-17H,2,7-8H2,1H3
InChIKeyGRWXGACVCAMRJN-UHFFFAOYSA-N
XLogP0.11
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide
CID 107866688
3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62522313
3-cyano-4-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 113318233
3-cyano-4-fluorobenzenesulfonohydrazide
CID 63288067
2-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide
CID 107866862
3-cyano-4-fluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616452
3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-fluorobenzenesulfonamide
CID 107847991
3-cyano-4-fluoro-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 63239611
N-[3-(hydroxymethyl)pentan-3-yl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 62520343
3-cyano-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 115902750
3-[(3-cyano-4-fluorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172413
3-cyano-4-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 64911013

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide?
The IUPAC name of 3-cyano-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide (CID 107865863) is 3-cyano-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide is CCC(CO)(CO)NS(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-cyano-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide?
The InChIKey is GRWXGACVCAMRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S/c1-2-12(7-16,8-17)15-20(18,19)10-3-4-11(13)9(5-10)6-14/h3-5,15-17H,2,7-8H2,1H3.
What are the key properties of 3-cyano-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide?
3-cyano-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide has a molecular weight of 302.33 g/mol, XLogP of 0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 107865863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).