4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]benzenesulfonamide

C17H23N3O2S — CID 4723880

IUPAC4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]benzenesulfonamide
SMILESCN(C)c1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H23N3O2S/c1-20(2)16-7-3-15(4-8-16)13-19-12-11-14-5-9-17(10-6-14)23(18,21)22/h3-10,19H,11-13H2,1-2H3,(H2,18,21,22)
InChIKeyGAFHFMSHSNKQDR-UHFFFAOYSA-N
MW333.46 g/mol
LogP1.73
Rot. Bonds7

About 4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]benzenesulfonamide

4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]benzenesulfonamide (PubChem CID 4723880) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]benzenesulfonamide
PubChem CID4723880
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]benzenesulfonamide
SMILESCN(C)c1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H23N3O2S/c1-20(2)16-7-3-15(4-8-16)13-19-12-11-14-5-9-17(10-6-14)23(18,21)22/h3-10,19H,11-13H2,1-2H3,(H2,18,21,22)
InChIKeyGAFHFMSHSNKQDR-UHFFFAOYSA-N
XLogP1.73
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]benzenesulfonamide (CID 4723880) is 4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]benzenesulfonamide is CN(C)c1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]benzenesulfonamide?
The InChIKey is GAFHFMSHSNKQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-20(2)16-7-3-15(4-8-16)13-19-12-11-14-5-9-17(10-6-14)23(18,21)22/h3-10,19H,11-13H2,1-2H3,(H2,18,21,22).
What are the key properties of 4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]benzenesulfonamide?
4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]benzenesulfonamide has a molecular weight of 333.46 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(dimethylamino)phenyl]methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 4723880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).