N-benzyl-N-[3-[2-(benzylamino)ethylamino]propyl]benzenesulfonamide

C25H31N3O2S — CID 167012905

IUPACN-benzyl-N-[3-[2-(benzylamino)ethylamino]propyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CCCNCCNCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H31N3O2S/c29-31(30,25-15-8-3-9-16-25)28(22-24-13-6-2-7-14-24)20-10-17-26-18-19-27-21-23-11-4-1-5-12-23/h1-9,11-16,26-27H,10,17-22H2
InChIKeyWUYNBQUSYSVGBK-UHFFFAOYSA-N
MW437.61 g/mol
LogP3.65
Rot. Bonds13

About N-benzyl-N-[3-[2-(benzylamino)ethylamino]propyl]benzenesulfonamide

N-benzyl-N-[3-[2-(benzylamino)ethylamino]propyl]benzenesulfonamide (PubChem CID 167012905) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is N-benzyl-N-[3-[2-(benzylamino)ethylamino]propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[3-[2-(benzylamino)ethylamino]propyl]benzenesulfonamide
PubChem CID167012905
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC NameN-benzyl-N-[3-[2-(benzylamino)ethylamino]propyl]benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)N(CCCNCCNCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H31N3O2S/c29-31(30,25-15-8-3-9-16-25)28(22-24-13-6-2-7-14-24)20-10-17-26-18-19-27-21-23-11-4-1-5-12-23/h1-9,11-16,26-27H,10,17-22H2
InChIKeyWUYNBQUSYSVGBK-UHFFFAOYSA-N
XLogP3.65
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 668951
N-benzyl-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 54184847
N-benzyl-N-(2-chloroethyl)benzenesulfonamide
CID 14170856
N-benzyl-N-[3-(3,5-dichlorophenyl)propyl]benzenesulfonamide
CID 57088332
N'-benzyl-N-[2-[benzyl-[2-(benzylamino)ethyl]amino]ethyl]ethane-1,2-diamine
CID 69031173
N-benzyl-N-ethylbenzenesulfonamide
CID 668950
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
CID 45472537
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]acetic acid
CID 154080670
N-benzyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 71768736
4-(benzylamino)butane-1-sulfonic acid
CID 11368524

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-[2-(benzylamino)ethylamino]propyl]benzenesulfonamide?
The IUPAC name of N-benzyl-N-[3-[2-(benzylamino)ethylamino]propyl]benzenesulfonamide (CID 167012905) is N-benzyl-N-[3-[2-(benzylamino)ethylamino]propyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[3-[2-(benzylamino)ethylamino]propyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-N-[3-[2-(benzylamino)ethylamino]propyl]benzenesulfonamide is O=S(=O)(c1ccccc1)N(CCCNCCNCc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[3-[2-(benzylamino)ethylamino]propyl]benzenesulfonamide?
The InChIKey is WUYNBQUSYSVGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c29-31(30,25-15-8-3-9-16-25)28(22-24-13-6-2-7-14-24)20-10-17-26-18-19-27-21-23-11-4-1-5-12-23/h1-9,11-16,26-27H,10,17-22H2.
What are the key properties of N-benzyl-N-[3-[2-(benzylamino)ethylamino]propyl]benzenesulfonamide?
N-benzyl-N-[3-[2-(benzylamino)ethylamino]propyl]benzenesulfonamide has a molecular weight of 437.61 g/mol, XLogP of 3.65, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-[2-(benzylamino)ethylamino]propyl]benzenesulfonamide is sourced from PubChem (CID 167012905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).