2-cyano-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide

C13H17FN2O3S — CID 65049476

IUPAC2-cyano-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
SMILESCOCC(NS(=O)(=O)c1cccc(F)c1C#N)C(C)C
InChIInChI=1S/C13H17FN2O3S/c1-9(2)12(8-19-3)16-20(17,18)13-6-4-5-11(14)10(13)7-15/h4-6,9,12,16H,8H2,1-3H3
InChIKeyDHGKVBKNGABMEB-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.65
Rot. Bonds6

About 2-cyano-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide

2-cyano-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide (PubChem CID 65049476) has the molecular formula C13H17FN2O3S and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-cyano-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
PubChem CID65049476
Molecular FormulaC13H17FN2O3S
Molecular Weight300.36 g/mol
Exact Mass300.09
IUPAC Name2-cyano-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
SMILESCOCC(NS(=O)(=O)c1cccc(F)c1C#N)C(C)C
InChIInChI=1S/C13H17FN2O3S/c1-9(2)12(8-19-3)16-20(17,18)13-6-4-5-11(14)10(13)7-15/h4-6,9,12,16H,8H2,1-3H3
InChIKeyDHGKVBKNGABMEB-UHFFFAOYSA-N
XLogP1.65
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65047751
2-cyano-3-fluoro-N-(4-methoxy-4-methylpentan-2-yl)benzenesulfonamide
CID 71911254
2-cyano-3-fluoro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 103833619
2-cyano-3-fluoro-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 103833423
2-cyano-N-ethoxy-3-fluorobenzenesulfonamide
CID 64973743
2-cyano-N-(2-ethylbutyl)-3-fluorobenzenesulfonamide
CID 115753532
2-cyano-N-(1-methoxybutan-2-yl)-3-methylbenzenesulfonamide
CID 86043312
N-(1-aminohexan-2-yl)-2-cyano-3-fluorobenzenesulfonamide
CID 80696719
N-but-2-ynyl-2-cyano-3-fluorobenzenesulfonamide
CID 107258270
2-(3-aminoprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65048193
2-(3-hydroxyprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65048095
(2S)-2-[(2-cyano-3-fluorophenyl)sulfonylamino]hexanoic acid
CID 104934664

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 2-cyano-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide (CID 65049476) is 2-cyano-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-cyano-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-cyano-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide is COCC(NS(=O)(=O)c1cccc(F)c1C#N)C(C)C.
What is the InChIKey of 2-cyano-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is DHGKVBKNGABMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-9(2)12(8-19-3)16-20(17,18)13-6-4-5-11(14)10(13)7-15/h4-6,9,12,16H,8H2,1-3H3.
What are the key properties of 2-cyano-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide?
2-cyano-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 300.36 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 65049476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).