N-[(4R)-4-cyano-4-(3-fluorophenyl)butyl]-4-methylbenzenesulfonamide

C18H19FN2O2S — CID 162413058

IUPACN-[(4R)-4-cyano-4-(3-fluorophenyl)butyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC[C@@H](C#N)c2cccc(F)c2)cc1
InChIInChI=1S/C18H19FN2O2S/c1-14-7-9-18(10-8-14)24(22,23)21-11-3-5-16(13-20)15-4-2-6-17(19)12-15/h2,4,6-10,12,16,21H,3,5,11H2,1H3/t16-/m0/s1
InChIKeyPVDARTRKFRQQQI-INIZCTEOSA-N
MW346.43 g/mol
LogP3.50
Rot. Bonds7

About N-[(4R)-4-cyano-4-(3-fluorophenyl)butyl]-4-methylbenzenesulfonamide

N-[(4R)-4-cyano-4-(3-fluorophenyl)butyl]-4-methylbenzenesulfonamide (PubChem CID 162413058) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[(4R)-4-cyano-4-(3-fluorophenyl)butyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-cyano-4-(3-fluorophenyl)butyl]-4-methylbenzenesulfonamide
PubChem CID162413058
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC NameN-[(4R)-4-cyano-4-(3-fluorophenyl)butyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC[C@@H](C#N)c2cccc(F)c2)cc1
InChIInChI=1S/C18H19FN2O2S/c1-14-7-9-18(10-8-14)24(22,23)21-11-3-5-16(13-20)15-4-2-6-17(19)12-15/h2,4,6-10,12,16,21H,3,5,11H2,1H3/t16-/m0/s1
InChIKeyPVDARTRKFRQQQI-INIZCTEOSA-N
XLogP3.50
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-cyano-4-(3-fluorophenyl)butyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(4R)-4-cyano-4-(3-fluorophenyl)butyl]-4-methylbenzenesulfonamide (CID 162413058) is N-[(4R)-4-cyano-4-(3-fluorophenyl)butyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4R)-4-cyano-4-(3-fluorophenyl)butyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(4R)-4-cyano-4-(3-fluorophenyl)butyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC[C@@H](C#N)c2cccc(F)c2)cc1.
What is the InChIKey of N-[(4R)-4-cyano-4-(3-fluorophenyl)butyl]-4-methylbenzenesulfonamide?
The InChIKey is PVDARTRKFRQQQI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-14-7-9-18(10-8-14)24(22,23)21-11-3-5-16(13-20)15-4-2-6-17(19)12-15/h2,4,6-10,12,16,21H,3,5,11H2,1H3/t16-/m0/s1.
What are the key properties of N-[(4R)-4-cyano-4-(3-fluorophenyl)butyl]-4-methylbenzenesulfonamide?
N-[(4R)-4-cyano-4-(3-fluorophenyl)butyl]-4-methylbenzenesulfonamide has a molecular weight of 346.43 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-cyano-4-(3-fluorophenyl)butyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 162413058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).