1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine

C15H25N3O2S — CID 107162990

IUPAC1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine
SMILESCN1CCC(C)(CNc2ccc(S(C)(=O)=O)cc2N)CC1
InChIInChI=1S/C15H25N3O2S/c1-15(6-8-18(2)9-7-15)11-17-14-5-4-12(10-13(14)16)21(3,19)20/h4-5,10,17H,6-9,11,16H2,1-3H3
InChIKeyVNEBNRVGTOSUCA-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.82
Rot. Bonds4

About 1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine

1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 107162990) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine
PubChem CID107162990
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine
SMILESCN1CCC(C)(CNc2ccc(S(C)(=O)=O)cc2N)CC1
InChIInChI=1S/C15H25N3O2S/c1-15(6-8-18(2)9-7-15)11-17-14-5-4-12(10-13(14)16)21(3,19)20/h4-5,10,17H,6-9,11,16H2,1-3H3
InChIKeyVNEBNRVGTOSUCA-UHFFFAOYSA-N
XLogP1.82
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylsulfonylbenzene-1,2-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

3-amino-4-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenesulfonamide
CID 107163046
1-N-[(1-methylcyclopentyl)methyl]-4-methylsulfonylbenzene-1,2-diamine
CID 63821107
1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine
CID 107163006
3-amino-N-methyl-4-[(1-methylcyclopentyl)methylamino]benzenesulfonamide
CID 63821852
4,5-dichloro-2-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzene-1,2-diamine
CID 107163015
3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-fluorobenzenesulfonamide
CID 107162958
4-methylsulfonyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2-diamine
CID 43448000
3-(2-amino-4-methylsulfonylanilino)-2-methylpropane-1,2-diol
CID 66170096
8-N-[(1,4-dimethylpiperidin-4-yl)methyl]quinoline-5,8-diamine
CID 107163030
1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-3,5-difluorobenzene-1,2-diamine
CID 107163064
1-N-(2-cyclopentylethyl)-4-methylsulfonylbenzene-1,2-diamine
CID 54932454
1-N-benzyl-4-(4-methylpiperazin-1-yl)sulfonylbenzene-1,2-diamine
CID 67106571

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine (CID 107162990) is 1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine is CN1CCC(C)(CNc2ccc(S(C)(=O)=O)cc2N)CC1.
What is the InChIKey of 1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is VNEBNRVGTOSUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-15(6-8-18(2)9-7-15)11-17-14-5-4-12(10-13(14)16)21(3,19)20/h4-5,10,17H,6-9,11,16H2,1-3H3.
What are the key properties of 1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine?
1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 311.45 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 107162990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).