2-[(2,3-dichlorophenyl)sulfanyl-methylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide

C24H37Cl2N3O2S — CID 144523015

About 2-[(2,3-dichlorophenyl)sulfanyl-methylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide

2-[(2,3-dichlorophenyl)sulfanyl-methylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 144523015) has the molecular formula C24H37Cl2N3O2S and a molecular weight of 502.55 g/mol. Its IUPAC name is 2-[(2,3-dichlorophenyl)sulfanyl-methylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(2,3-dichlorophenyl)sulfanyl-methylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide
• PubChem CID: 144523015
• Molecular Formula: C24H37Cl2N3O2S
• Molecular Weight: 502.55 g/mol
• Exact Mass: 501.20
• IUPAC Name: 2-[(2,3-dichlorophenyl)sulfanyl-methylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide
• SMILES: CN(Sc1cccc(Cl)c1Cl)C(C)(C)C=O.CNC1C(C)CC2CC1CC(C)(C(N)=O)C2
• InChI: InChI=1S/C13H24N2O.C11H13Cl2NOS/c1-8-4-9-5-10(11(8)15-3)7-13(2,6-9)12(14)16;1-11(2,7-15)14(3)16-9-6-4-5-8(12)10(9)13/h8-11,15H,4-7H2,1-3H3,(H2,14,16);4-7H,1-3H3
• InChIKey: OUVXCBMMJVKNSO-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dichlorophenyl)sulfanyl-methylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide?

The IUPAC name of 2-[(2,3-dichlorophenyl)sulfanyl-methylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide (CID 144523015) is 2-[(2,3-dichlorophenyl)sulfanyl-methylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide.

What is the SMILES notation for 2-[(2,3-dichlorophenyl)sulfanyl-methylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide?

The canonical SMILES for 2-[(2,3-dichlorophenyl)sulfanyl-methylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide is CN(Sc1cccc(Cl)c1Cl)C(C)(C)C=O.CNC1C(C)CC2CC1CC(C)(C(N)=O)C2.

What is the InChIKey of 2-[(2,3-dichlorophenyl)sulfanyl-methylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide?

The InChIKey is OUVXCBMMJVKNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O.C11H13Cl2NOS/c1-8-4-9-5-10(11(8)15-3)7-13(2,6-9)12(14)16;1-11(2,7-15)14(3)16-9-6-4-5-8(12)10(9)13/h8-11,15H,4-7H2,1-3H3,(H2,14,16);4-7H,1-3H3.

What are the key properties of 2-[(2,3-dichlorophenyl)sulfanyl-methylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide?

2-[(2,3-dichlorophenyl)sulfanyl-methylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,3-dichlorophenyl)sulfanyl-methylamino]-2-methylpropanal;3,7-dimethyl-6-(methylamino)bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 144523015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).