1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine

C₁₃H₁₆N₂O₂S₂ — CID 82003034

About 1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine

1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine (PubChem CID 82003034) has the molecular formula C₁₃H₁₆N₂O₂S₂ and a molecular weight of 296.42 g/mol. Its IUPAC name is 1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine.

Molecular Properties

• Compound Name: 1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
• PubChem CID: 82003034
• Molecular Formula: C₁₃H₁₆N₂O₂S₂
• Molecular Weight: 296.42 g/mol
• Exact Mass: 296.07
• IUPAC Name: 1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
• SMILES: CN(Cc1cccs1)c1cccc(S(C)(=O)=O)c1N
• InChI: InChI=1S/C13H16N2O2S2/c1-15(9-10-5-4-8-18-10)11-6-3-7-12(13(11)14)19(2,16)17/h3-8H,9,14H2,1-2H3
• InChIKey: RNFFQQUCCAMWTC-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 63.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.42
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine?

The IUPAC name of 1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine (CID 82003034) is 1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine.

What is the SMILES notation for 1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine?

The canonical SMILES for 1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine is CN(Cc1cccs1)c1cccc(S(C)(=O)=O)c1N.

What is the InChIKey of 1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine?

The InChIKey is RNFFQQUCCAMWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-15(9-10-5-4-8-18-10)11-6-3-7-12(13(11)14)19(2,16)17/h3-8H,9,14H2,1-2H3.

What are the key properties of 1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine?

1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine has a molecular weight of 296.42 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-methyl-3-methylsulfonyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 82003034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 82003034 — identifiers, structure, computed properties (public domain)

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