2-cyano-3-fluoro-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide

C14H19FN2O3S — CID 103833423

IUPAC2-cyano-3-fluoro-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
SMILESCC(C)COCCCNS(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C14H19FN2O3S/c1-11(2)10-20-8-4-7-17-21(18,19)14-6-3-5-13(15)12(14)9-16/h3,5-6,11,17H,4,7-8,10H2,1-2H3
InChIKeyXBCYXRZTDDXAGM-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.04
Rot. Bonds8

About 2-cyano-3-fluoro-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide

2-cyano-3-fluoro-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide (PubChem CID 103833423) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-cyano-3-fluoro-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-3-fluoro-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
PubChem CID103833423
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name2-cyano-3-fluoro-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
SMILESCC(C)COCCCNS(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C14H19FN2O3S/c1-11(2)10-20-8-4-7-17-21(18,19)14-6-3-5-13(15)12(14)9-16/h3,5-6,11,17H,4,7-8,10H2,1-2H3
InChIKeyXBCYXRZTDDXAGM-UHFFFAOYSA-N
XLogP2.04
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-fluoro-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115486680
2-cyano-3-fluoro-N-hex-5-ynylbenzenesulfonamide
CID 103837000
4-[(2-cyano-3-fluorophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540372
5-[(2-cyano-3-fluorophenyl)sulfonylamino]pentanamide
CID 103916474
2-cyano-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65049476
2-chloro-5-cyano-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 104918532
2-cyano-N-(2-ethylbutyl)-3-fluorobenzenesulfonamide
CID 115753532
N-but-2-ynyl-2-cyano-3-fluorobenzenesulfonamide
CID 107258270
2-cyano-N-ethoxy-3-fluorobenzenesulfonamide
CID 64973743
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-[(2-hydroxyphenyl)methyl]benzenesulfonamide
CID 115753840

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-fluoro-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide?
The IUPAC name of 2-cyano-3-fluoro-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide (CID 103833423) is 2-cyano-3-fluoro-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide.
What is the SMILES notation for 2-cyano-3-fluoro-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide?
The canonical SMILES for 2-cyano-3-fluoro-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide is CC(C)COCCCNS(=O)(=O)c1cccc(F)c1C#N.
What is the InChIKey of 2-cyano-3-fluoro-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide?
The InChIKey is XBCYXRZTDDXAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-11(2)10-20-8-4-7-17-21(18,19)14-6-3-5-13(15)12(14)9-16/h3,5-6,11,17H,4,7-8,10H2,1-2H3.
What are the key properties of 2-cyano-3-fluoro-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide?
2-cyano-3-fluoro-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide has a molecular weight of 314.38 g/mol, XLogP of 2.04, 8 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-[3-(2-methylpropoxy)propyl]benzenesulfonamide is sourced from PubChem (CID 103833423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).