N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide

C21H29FN4O2S — CID 43957182

IUPACN-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide
SMILESCN(C)c1ccc(C(CNS(C)(=O)=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H29FN4O2S/c1-24(2)19-8-4-17(5-9-19)21(16-23-29(3,27)28)26-14-12-25(13-15-26)20-10-6-18(22)7-11-20/h4-11,21,23H,12-16H2,1-3H3
InChIKeyKNBYVFILGYKEIF-UHFFFAOYSA-N
MW420.55 g/mol
LogP2.30
Rot. Bonds7

About N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide

N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide (PubChem CID 43957182) has the molecular formula C21H29FN4O2S and a molecular weight of 420.55 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide
PubChem CID43957182
Molecular FormulaC21H29FN4O2S
Molecular Weight420.55 g/mol
Exact Mass420.20
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide
SMILESCN(C)c1ccc(C(CNS(C)(=O)=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H29FN4O2S/c1-24(2)19-8-4-17(5-9-19)21(16-23-29(3,27)28)26-14-12-25(13-15-26)20-10-6-18(22)7-11-20/h4-11,21,23H,12-16H2,1-3H3
InChIKeyKNBYVFILGYKEIF-UHFFFAOYSA-N
XLogP2.30
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide (CID 43957182) is N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide is CN(C)c1ccc(C(CNS(C)(=O)=O)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide?
The InChIKey is KNBYVFILGYKEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2S/c1-24(2)19-8-4-17(5-9-19)21(16-23-29(3,27)28)26-14-12-25(13-15-26)20-10-6-18(22)7-11-20/h4-11,21,23H,12-16H2,1-3H3.
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide?
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide has a molecular weight of 420.55 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 43957182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).