3-cyano-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide

C12H15FN2O3S — CID 115902750

IUPAC3-cyano-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
SMILESCN(C(C)(C)CO)S(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H15FN2O3S/c1-12(2,8-16)15(3)19(17,18)10-4-5-11(13)9(6-10)7-14/h4-6,16H,8H2,1-3H3
InChIKeyXKLMZPVVIJETCH-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.09
Rot. Bonds4

About 3-cyano-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide

3-cyano-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide (PubChem CID 115902750) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
PubChem CID115902750
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name3-cyano-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
SMILESCN(C(C)(C)CO)S(=O)(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C12H15FN2O3S/c1-12(2,8-16)15(3)19(17,18)10-4-5-11(13)9(6-10)7-14/h4-6,16H,8H2,1-3H3
InChIKeyXKLMZPVVIJETCH-UHFFFAOYSA-N
XLogP1.09
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-4-fluoro-N-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 63235864
3-cyano-4-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 107479743
2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]butanoic acid
CID 63288354
N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 115902733
3-cyano-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 107865863
5-amino-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 113475408
2-[(3-cyano-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide
CID 63239746
3-cyano-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 175946783
3-[(3-cyano-4-fluorophenyl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172413
4-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 116527769
3-N-(1-hydroxy-2-methylpropan-2-yl)-3-N-methylbenzene-1,3-disulfonamide
CID 115902668
ethyl 2-[(3-cyano-4-fluorophenyl)sulfonyl-ethylamino]acetate
CID 63239313

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-cyano-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide (CID 115902750) is 3-cyano-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-cyano-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide is CN(C(C)(C)CO)S(=O)(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of 3-cyano-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide?
The InChIKey is XKLMZPVVIJETCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c1-12(2,8-16)15(3)19(17,18)10-4-5-11(13)9(6-10)7-14/h4-6,16H,8H2,1-3H3.
What are the key properties of 3-cyano-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide?
3-cyano-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide has a molecular weight of 286.33 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 115902750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).