N-[(1S)-1-(4-fluorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide

C17H16FNO3S — CID 24773064

IUPACN-[(1S)-1-(4-fluorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide
SMILESC=C(C=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO3S/c1-12-3-9-16(10-4-12)23(21,22)19-17(13(2)11-20)14-5-7-15(18)8-6-14/h3-11,17,19H,2H2,1H3/t17-/m1/s1
InChIKeyQCHDGYOBNXJEKI-QGZVFWFLSA-N
MW333.38 g/mol
LogP2.91
Rot. Bonds6

About N-[(1S)-1-(4-fluorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide

N-[(1S)-1-(4-fluorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide (PubChem CID 24773064) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide
PubChem CID24773064
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC NameN-[(1S)-1-(4-fluorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide
SMILESC=C(C=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H16FNO3S/c1-12-3-9-16(10-4-12)23(21,22)19-17(13(2)11-20)14-5-7-15(18)8-6-14/h3-11,17,19H,2H2,1H3/t17-/m1/s1
InChIKeyQCHDGYOBNXJEKI-QGZVFWFLSA-N
XLogP2.91
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(1S)-1-(4-fluorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide (CID 24773064) is N-[(1S)-1-(4-fluorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide is C=C(C=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide?
The InChIKey is QCHDGYOBNXJEKI-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-12-3-9-16(10-4-12)23(21,22)19-17(13(2)11-20)14-5-7-15(18)8-6-14/h3-11,17,19H,2H2,1H3/t17-/m1/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide?
N-[(1S)-1-(4-fluorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide has a molecular weight of 333.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 24773064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).