ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(propylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

C25H32Cl2N2O5S — CID 59547759

About ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(propylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(propylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 59547759) has the molecular formula C25H32Cl2N2O5S and a molecular weight of 543.51 g/mol. Its IUPAC name is ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(propylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(propylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
• PubChem CID: 59547759
• Molecular Formula: C25H32Cl2N2O5S
• Molecular Weight: 543.51 g/mol
• Exact Mass: 542.14
• IUPAC Name: ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(propylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
• SMILES: CCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(NC(=O)OCC)CC2
• InChI: InChI=1S/C25H32Cl2N2O5S/c1-3-13-35(31,32)28-11-12-34-19-8-6-18-7-10-24(29-25(30)33-4-2)21(20(18)16-19)14-17-5-9-22(26)23(27)15-17/h5-6,8-9,15-16,21,24,28H,3-4,7,10-14H2,1-2H3,(H,29,30)
• InChIKey: UQDCQBWVEAXIFK-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.51
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(propylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?

The IUPAC name of ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(propylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 59547759) is ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(propylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

What is the SMILES notation for ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(propylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?

The canonical SMILES for ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(propylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CCCS(=O)(=O)NCCOc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(NC(=O)OCC)CC2.

What is the InChIKey of ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(propylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?

The InChIKey is UQDCQBWVEAXIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O5S/c1-3-13-35(31,32)28-11-12-34-19-8-6-18-7-10-24(29-25(30)33-4-2)21(20(18)16-19)14-17-5-9-22(26)23(27)15-17/h5-6,8-9,15-16,21,24,28H,3-4,7,10-14H2,1-2H3,(H,29,30).

What are the key properties of ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(propylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?

ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(propylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 543.51 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(propylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 59547759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).