N-benzyl-3-[(benzylamino)methyl]-N-propan-2-ylbenzenesulfonamide

C24H28N2O2S — CID 59826220

IUPACN-benzyl-3-[(benzylamino)methyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(Cc1ccccc1)S(=O)(=O)c1cccc(CNCc2ccccc2)c1
InChIInChI=1S/C24H28N2O2S/c1-20(2)26(19-22-12-7-4-8-13-22)29(27,28)24-15-9-14-23(16-24)18-25-17-21-10-5-3-6-11-21/h3-16,20,25H,17-19H2,1-2H3
InChIKeyZEJLKXZAKYBIRE-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.58
Rot. Bonds9

About N-benzyl-3-[(benzylamino)methyl]-N-propan-2-ylbenzenesulfonamide

N-benzyl-3-[(benzylamino)methyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 59826220) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is N-benzyl-3-[(benzylamino)methyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3-[(benzylamino)methyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID59826220
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC NameN-benzyl-3-[(benzylamino)methyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(Cc1ccccc1)S(=O)(=O)c1cccc(CNCc2ccccc2)c1
InChIInChI=1S/C24H28N2O2S/c1-20(2)26(19-22-12-7-4-8-13-22)29(27,28)24-15-9-14-23(16-24)18-25-17-21-10-5-3-6-11-21/h3-16,20,25H,17-19H2,1-2H3
InChIKeyZEJLKXZAKYBIRE-UHFFFAOYSA-N
XLogP4.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-propan-2-ylbenzenesulfonamide
CID 2813484
N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2951716
3-[(2-methylpropylamino)methyl]benzenesulfonyl fluoride
CID 153373569
N,N-dibenzyl-3-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide
CID 59826052
methyl (2S)-2-[benzyl-[3-(dimethylcarbamoyl)phenyl]sulfonylamino]propanoate
CID 71905541
N-benzyl-3-(1,1-dioxothiolan-3-yl)sulfonyl-N-propan-2-ylbenzenesulfonamide
CID 42655533
3-(aminomethyl)-N-ethyl-N-propan-2-ylbenzenesulfonamide
CID 43265789
N-benzyl-2-methyl-N-propan-2-yl-3H-benzimidazole-5-sulfonamide
CID 110760148
3-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 163201385
3-[[3-(dimethylsulfamoyl)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122009600
N-benzyl-3-ethyl-N-methylbenzenesulfonamide
CID 90124269
N,N-dibenzyl-3-[(dimethylamino)methyl]benzenesulfonamide
CID 59826387

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(benzylamino)methyl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-benzyl-3-[(benzylamino)methyl]-N-propan-2-ylbenzenesulfonamide (CID 59826220) is N-benzyl-3-[(benzylamino)methyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-3-[(benzylamino)methyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-benzyl-3-[(benzylamino)methyl]-N-propan-2-ylbenzenesulfonamide is CC(C)N(Cc1ccccc1)S(=O)(=O)c1cccc(CNCc2ccccc2)c1.
What is the InChIKey of N-benzyl-3-[(benzylamino)methyl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is ZEJLKXZAKYBIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-20(2)26(19-22-12-7-4-8-13-22)29(27,28)24-15-9-14-23(16-24)18-25-17-21-10-5-3-6-11-21/h3-16,20,25H,17-19H2,1-2H3.
What are the key properties of N-benzyl-3-[(benzylamino)methyl]-N-propan-2-ylbenzenesulfonamide?
N-benzyl-3-[(benzylamino)methyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 408.57 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(benzylamino)methyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 59826220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).