1-N-benzyl-1-N-ethyl-4-methylsulfonylbenzene-1,3-diamine

C16H20N2O2S — CID 56831949

IUPAC1-N-benzyl-1-N-ethyl-4-methylsulfonylbenzene-1,3-diamine
SMILESCCN(Cc1ccccc1)c1ccc(S(C)(=O)=O)c(N)c1
InChIInChI=1S/C16H20N2O2S/c1-3-18(12-13-7-5-4-6-8-13)14-9-10-16(15(17)11-14)21(2,19)20/h4-11H,3,12,17H2,1-2H3
InChIKeyGSHUIJTXTBFPCT-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.70
Rot. Bonds5

About 1-N-benzyl-1-N-ethyl-4-methylsulfonylbenzene-1,3-diamine

1-N-benzyl-1-N-ethyl-4-methylsulfonylbenzene-1,3-diamine (PubChem CID 56831949) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-N-benzyl-1-N-ethyl-4-methylsulfonylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-benzyl-1-N-ethyl-4-methylsulfonylbenzene-1,3-diamine
PubChem CID56831949
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name1-N-benzyl-1-N-ethyl-4-methylsulfonylbenzene-1,3-diamine
SMILESCCN(Cc1ccccc1)c1ccc(S(C)(=O)=O)c(N)c1
InChIInChI=1S/C16H20N2O2S/c1-3-18(12-13-7-5-4-6-8-13)14-9-10-16(15(17)11-14)21(2,19)20/h4-11H,3,12,17H2,1-2H3
InChIKeyGSHUIJTXTBFPCT-UHFFFAOYSA-N
XLogP2.70
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N-benzyl-1-N-ethyl-4-methylsulfonylbenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-[benzyl(ethyl)amino]benzenesulfonamide
CID 79466847
1-N,1-N-diethyl-4-methylsulfonylbenzene-1,3-diamine
CID 56831943
1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine
CID 106751418
2-amino-4-(diethylamino)benzenesulfonamide
CID 79460140
methyl 2-amino-5-[benzyl(ethyl)amino]benzoate
CID 61307302
2-amino-4-[ethyl(propyl)amino]benzenesulfonamide
CID 79466974
2-[benzyl(ethyl)amino]benzenesulfonyl chloride
CID 19798141
3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline
CID 88811425
4-(2-aminoethyl)-N-benzyl-N-ethylaniline
CID 63783223
3-[benzyl(ethyl)amino]benzaldehyde
CID 84758568
2-(3-amino-N-ethyl-4-sulfamoylanilino)acetamide
CID 103101163
6-N-[[4-(benzenesulfonyl)phenyl]methyl]-6-N-ethylquinazoline-2,4,6-triamine
CID 10252312

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-1-N-ethyl-4-methylsulfonylbenzene-1,3-diamine?
The IUPAC name of 1-N-benzyl-1-N-ethyl-4-methylsulfonylbenzene-1,3-diamine (CID 56831949) is 1-N-benzyl-1-N-ethyl-4-methylsulfonylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-benzyl-1-N-ethyl-4-methylsulfonylbenzene-1,3-diamine?
The canonical SMILES for 1-N-benzyl-1-N-ethyl-4-methylsulfonylbenzene-1,3-diamine is CCN(Cc1ccccc1)c1ccc(S(C)(=O)=O)c(N)c1.
What is the InChIKey of 1-N-benzyl-1-N-ethyl-4-methylsulfonylbenzene-1,3-diamine?
The InChIKey is GSHUIJTXTBFPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-18(12-13-7-5-4-6-8-13)14-9-10-16(15(17)11-14)21(2,19)20/h4-11H,3,12,17H2,1-2H3.
What are the key properties of 1-N-benzyl-1-N-ethyl-4-methylsulfonylbenzene-1,3-diamine?
1-N-benzyl-1-N-ethyl-4-methylsulfonylbenzene-1,3-diamine has a molecular weight of 304.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-1-N-ethyl-4-methylsulfonylbenzene-1,3-diamine is sourced from PubChem (CID 56831949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).