N-[(4-cyano-2-fluorophenyl)methyl]-4-fluoro-N-pentan-3-ylbenzenesulfonamide

C19H20F2N2O2S — CID 66978828

IUPACN-[(4-cyano-2-fluorophenyl)methyl]-4-fluoro-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(Cc1ccc(C#N)cc1F)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H20F2N2O2S/c1-3-17(4-2)23(13-15-6-5-14(12-22)11-19(15)21)26(24,25)18-9-7-16(20)8-10-18/h5-11,17H,3-4,13H2,1-2H3
InChIKeyISBHSNMFAZGODM-UHFFFAOYSA-N
MW378.44 g/mol
LogP4.22
Rot. Bonds7

About N-[(4-cyano-2-fluorophenyl)methyl]-4-fluoro-N-pentan-3-ylbenzenesulfonamide

N-[(4-cyano-2-fluorophenyl)methyl]-4-fluoro-N-pentan-3-ylbenzenesulfonamide (PubChem CID 66978828) has the molecular formula C19H20F2N2O2S and a molecular weight of 378.44 g/mol. Its IUPAC name is N-[(4-cyano-2-fluorophenyl)methyl]-4-fluoro-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-cyano-2-fluorophenyl)methyl]-4-fluoro-N-pentan-3-ylbenzenesulfonamide
PubChem CID66978828
Molecular FormulaC19H20F2N2O2S
Molecular Weight378.44 g/mol
Exact Mass378.12
IUPAC NameN-[(4-cyano-2-fluorophenyl)methyl]-4-fluoro-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(Cc1ccc(C#N)cc1F)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H20F2N2O2S/c1-3-17(4-2)23(13-15-6-5-14(12-22)11-19(15)21)26(24,25)18-9-7-16(20)8-10-18/h5-11,17H,3-4,13H2,1-2H3
InChIKeyISBHSNMFAZGODM-UHFFFAOYSA-N
XLogP4.22
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyano-2-fluorophenyl)methyl]-4-fluoro-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of N-[(4-cyano-2-fluorophenyl)methyl]-4-fluoro-N-pentan-3-ylbenzenesulfonamide (CID 66978828) is N-[(4-cyano-2-fluorophenyl)methyl]-4-fluoro-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for N-[(4-cyano-2-fluorophenyl)methyl]-4-fluoro-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for N-[(4-cyano-2-fluorophenyl)methyl]-4-fluoro-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(Cc1ccc(C#N)cc1F)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[(4-cyano-2-fluorophenyl)methyl]-4-fluoro-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is ISBHSNMFAZGODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O2S/c1-3-17(4-2)23(13-15-6-5-14(12-22)11-19(15)21)26(24,25)18-9-7-16(20)8-10-18/h5-11,17H,3-4,13H2,1-2H3.
What are the key properties of N-[(4-cyano-2-fluorophenyl)methyl]-4-fluoro-N-pentan-3-ylbenzenesulfonamide?
N-[(4-cyano-2-fluorophenyl)methyl]-4-fluoro-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 378.44 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyano-2-fluorophenyl)methyl]-4-fluoro-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 66978828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).