2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide

C₁₂H₁₈N₄O₂S — CID 112674800

About 2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide

2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide (PubChem CID 112674800) has the molecular formula C₁₂H₁₈N₄O₂S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide
• PubChem CID: 112674800
• Molecular Formula: C₁₂H₁₈N₄O₂S
• Molecular Weight: 282.37 g/mol
• Exact Mass: 282.12
• IUPAC Name: 2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide
• SMILES: CC(C)N(CCC#N)c1cccc(S(N)(=O)=O)c1N
• InChI: InChI=1S/C12H18N4O2S/c1-9(2)16(8-4-7-13)10-5-3-6-11(12(10)14)19(15,17)18/h3,5-6,9H,4,8,14H2,1-2H3,(H2,15,17,18)
• InChIKey: NWNYWPIABBOGBW-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 113.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	282.37
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	2
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 2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide?

The IUPAC name of 2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide (CID 112674800) is 2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide.

What is the SMILES notation for 2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide?

The canonical SMILES for 2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide is CC(C)N(CCC#N)c1cccc(S(N)(=O)=O)c1N.

What is the InChIKey of 2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide?

The InChIKey is NWNYWPIABBOGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-9(2)16(8-4-7-13)10-5-3-6-11(12(10)14)19(15,17)18/h3,5-6,9H,4,8,14H2,1-2H3,(H2,15,17,18).

What are the key properties of 2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide?

2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide has a molecular weight of 282.37 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 112674800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 112674800 — identifiers, structure, computed properties (public domain)

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