4-[[(4-aminophenyl)methylamino]methyl]-N,N-diethylbenzenesulfonamide

C18H25N3O2S — CID 171536135

IUPAC4-[[(4-aminophenyl)methylamino]methyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNCc2ccc(N)cc2)cc1
InChIInChI=1S/C18H25N3O2S/c1-3-21(4-2)24(22,23)18-11-7-16(8-12-18)14-20-13-15-5-9-17(19)10-6-15/h5-12,20H,3-4,13-14,19H2,1-2H3
InChIKeyDZBHBUOFXNOATD-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.59
Rot. Bonds8

About 4-[[(4-aminophenyl)methylamino]methyl]-N,N-diethylbenzenesulfonamide

4-[[(4-aminophenyl)methylamino]methyl]-N,N-diethylbenzenesulfonamide (PubChem CID 171536135) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 4-[[(4-aminophenyl)methylamino]methyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(4-aminophenyl)methylamino]methyl]-N,N-diethylbenzenesulfonamide
PubChem CID171536135
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name4-[[(4-aminophenyl)methylamino]methyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNCc2ccc(N)cc2)cc1
InChIInChI=1S/C18H25N3O2S/c1-3-21(4-2)24(22,23)18-11-7-16(8-12-18)14-20-13-15-5-9-17(19)10-6-15/h5-12,20H,3-4,13-14,19H2,1-2H3
InChIKeyDZBHBUOFXNOATD-UHFFFAOYSA-N
XLogP2.59
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-(ethylaminomethyl)benzenesulfonamide
CID 28715770
N,N-diethyl-4-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzenesulfonamide
CID 119121752
4-amino-N-ethyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 113431290
[4-(diethylsulfamoyl)phenyl]methylazanium
CID 7129046
4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]-N,N-diethylbenzenesulfonamide
CID 47611564
4-amino-N-ethyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 61138237
N-ethyl-4-(ethylaminomethyl)-N-(2-methylbutyl)benzenesulfonamide
CID 79479965
3-amino-N-[[4-(diethylsulfamoyl)phenyl]methyl]benzamide;hydrochloride
CID 119691040
4-amino-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 43119905
N-ethyl-4-(methylaminomethyl)-N-propylbenzenesulfonamide
CID 60823564
4-[[(4-chlorophenyl)sulfonylamino]methyl]-N,N-diethylbenzenesulfonamide
CID 8815309
1-benzyl-3-[[4-(diethylsulfamoyl)phenyl]methyl]urea
CID 41249851

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-aminophenyl)methylamino]methyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[[(4-aminophenyl)methylamino]methyl]-N,N-diethylbenzenesulfonamide (CID 171536135) is 4-[[(4-aminophenyl)methylamino]methyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[[(4-aminophenyl)methylamino]methyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[[(4-aminophenyl)methylamino]methyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(CNCc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[[(4-aminophenyl)methylamino]methyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is DZBHBUOFXNOATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-3-21(4-2)24(22,23)18-11-7-16(8-12-18)14-20-13-15-5-9-17(19)10-6-15/h5-12,20H,3-4,13-14,19H2,1-2H3.
What are the key properties of 4-[[(4-aminophenyl)methylamino]methyl]-N,N-diethylbenzenesulfonamide?
4-[[(4-aminophenyl)methylamino]methyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 347.48 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-aminophenyl)methylamino]methyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 171536135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).