N-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)-N-methylmethanesulfonamide

C17H21FN2O2S — CID 32678125

IUPACN-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)-N-methylmethanesulfonamide
SMILESCN(C)c1ccc(CN(C)S(=O)(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C17H21FN2O2S/c1-19(2)17-10-6-14(7-11-17)12-20(3)23(21,22)13-15-4-8-16(18)9-5-15/h4-11H,12-13H2,1-3H3
InChIKeyBYOPNOFQESGDMX-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.85
Rot. Bonds6

About N-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)-N-methylmethanesulfonamide

N-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)-N-methylmethanesulfonamide (PubChem CID 32678125) has the molecular formula C17H21FN2O2S and a molecular weight of 336.43 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)-N-methylmethanesulfonamide
PubChem CID32678125
Molecular FormulaC17H21FN2O2S
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)-N-methylmethanesulfonamide
SMILESCN(C)c1ccc(CN(C)S(=O)(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C17H21FN2O2S/c1-19(2)17-10-6-14(7-11-17)12-20(3)23(21,22)13-15-4-8-16(18)9-5-15/h4-11H,12-13H2,1-3H3
InChIKeyBYOPNOFQESGDMX-UHFFFAOYSA-N
XLogP2.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.85
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]-1-(4-fluorophenyl)-N-methylmethanesulfonamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)-N-methylmethanesulfonamide (CID 32678125) is N-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)-N-methylmethanesulfonamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)-N-methylmethanesulfonamide is CN(C)c1ccc(CN(C)S(=O)(=O)Cc2ccc(F)cc2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)-N-methylmethanesulfonamide?
The InChIKey is BYOPNOFQESGDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2S/c1-19(2)17-10-6-14(7-11-17)12-20(3)23(21,22)13-15-4-8-16(18)9-5-15/h4-11H,12-13H2,1-3H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)-N-methylmethanesulfonamide?
N-[[4-(dimethylamino)phenyl]methyl]-1-(4-fluorophenyl)-N-methylmethanesulfonamide has a molecular weight of 336.43 g/mol, XLogP of 2.85, 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]-1-(4-fluorophenyl)-N-methylmethanesulfonamide is sourced from PubChem (CID 32678125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).