N-[(3-aminophenyl)methyl]-N-cyclopropylmethanesulfonamide

C₁₁H₁₆N₂O₂S — CID 43460760

About N-[(3-aminophenyl)methyl]-N-cyclopropylmethanesulfonamide

N-[(3-aminophenyl)methyl]-N-cyclopropylmethanesulfonamide (PubChem CID 43460760) has the molecular formula C₁₁H₁₆N₂O₂S and a molecular weight of 240.33 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-N-cyclopropylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[(3-aminophenyl)methyl]-N-cyclopropylmethanesulfonamide
• PubChem CID: 43460760
• Molecular Formula: C₁₁H₁₆N₂O₂S
• Molecular Weight: 240.33 g/mol
• Exact Mass: 240.09
• IUPAC Name: N-[(3-aminophenyl)methyl]-N-cyclopropylmethanesulfonamide
• SMILES: CS(=O)(=O)N(Cc1cccc(N)c1)C1CC1
• InChI: InChI=1S/C11H16N2O2S/c1-16(14,15)13(11-5-6-11)8-9-3-2-4-10(12)7-9/h2-4,7,11H,5-6,8,12H2,1H3
• InChIKey: ZYKOXINUCBIAJX-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 63.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	240.33
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-N-cyclopropylmethanesulfonamide?

The IUPAC name of N-[(3-aminophenyl)methyl]-N-cyclopropylmethanesulfonamide (CID 43460760) is N-[(3-aminophenyl)methyl]-N-cyclopropylmethanesulfonamide.

What is the SMILES notation for N-[(3-aminophenyl)methyl]-N-cyclopropylmethanesulfonamide?

The canonical SMILES for N-[(3-aminophenyl)methyl]-N-cyclopropylmethanesulfonamide is CS(=O)(=O)N(Cc1cccc(N)c1)C1CC1.

What is the InChIKey of N-[(3-aminophenyl)methyl]-N-cyclopropylmethanesulfonamide?

The InChIKey is ZYKOXINUCBIAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-16(14,15)13(11-5-6-11)8-9-3-2-4-10(12)7-9/h2-4,7,11H,5-6,8,12H2,1H3.

What are the key properties of N-[(3-aminophenyl)methyl]-N-cyclopropylmethanesulfonamide?

N-[(3-aminophenyl)methyl]-N-cyclopropylmethanesulfonamide has a molecular weight of 240.33 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-aminophenyl)methyl]-N-cyclopropylmethanesulfonamide is sourced from PubChem (CID 43460760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 43460760 — identifiers, structure, computed properties (public domain)

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