N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-propan-2-ylbenzenesulfonamide

C18H23FN2O2S — CID 2796753

IUPACN-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(Cc1ccc(N(C)C)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H23FN2O2S/c1-14(2)21(13-15-5-9-17(10-6-15)20(3)4)24(22,23)18-11-7-16(19)8-12-18/h5-12,14H,13H2,1-4H3
InChIKeyMVWTXMUJRJNOKR-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.49
Rot. Bonds6

About N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-propan-2-ylbenzenesulfonamide

N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-propan-2-ylbenzenesulfonamide (PubChem CID 2796753) has the molecular formula C18H23FN2O2S and a molecular weight of 350.46 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-propan-2-ylbenzenesulfonamide
PubChem CID2796753
Molecular FormulaC18H23FN2O2S
Molecular Weight350.46 g/mol
Exact Mass350.15
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(Cc1ccc(N(C)C)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H23FN2O2S/c1-14(2)21(13-15-5-9-17(10-6-15)20(3)4)24(22,23)18-11-7-16(19)8-12-18/h5-12,14H,13H2,1-4H3
InChIKeyMVWTXMUJRJNOKR-UHFFFAOYSA-N
XLogP3.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-propan-2-ylbenzenesulfonamide (CID 2796753) is N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-propan-2-ylbenzenesulfonamide is CC(C)N(Cc1ccc(N(C)C)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is MVWTXMUJRJNOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O2S/c1-14(2)21(13-15-5-9-17(10-6-15)20(3)4)24(22,23)18-11-7-16(19)8-12-18/h5-12,14H,13H2,1-4H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-propan-2-ylbenzenesulfonamide?
N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 350.46 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 2796753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).