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

C25H31Cl2FN2O5S — CID 59547772

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

ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3-fluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 59547772) has the molecular formula C25H31Cl2FN2O5S and a molecular weight of 561.50 g/mol. Its IUPAC name is ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3-fluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3-fluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
• PubChem CID: 59547772
• Molecular Formula: C25H31Cl2FN2O5S
• Molecular Weight: 561.50 g/mol
• Exact Mass: 560.13
• IUPAC Name: ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3-fluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
• SMILES: CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)CCCF)cc2C1Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H31Cl2FN2O5S/c1-2-34-25(31)30-24-9-6-18-5-7-19(35-12-11-29-36(32,33)13-3-10-28)16-20(18)21(24)14-17-4-8-22(26)23(27)15-17/h4-5,7-8,15-16,21,24,29H,2-3,6,9-14H2,1H3,(H,30,31)
• InChIKey: GXUICWWRATWWRF-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.50
LogP ≤ 5	5.04
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-(3-fluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?

The IUPAC name of ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3-fluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 59547772) is ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3-fluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

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

The canonical SMILES for ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3-fluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)CCCF)cc2C1Cc1ccc(Cl)c(Cl)c1.

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

The InChIKey is GXUICWWRATWWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2FN2O5S/c1-2-34-25(31)30-24-9-6-18-5-7-19(35-12-11-29-36(32,33)13-3-10-28)16-20(18)21(24)14-17-4-8-22(26)23(27)15-17/h4-5,7-8,15-16,21,24,29H,2-3,6,9-14H2,1H3,(H,30,31).

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

ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3-fluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 561.50 g/mol, XLogP of 5.04, 12 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-(3-fluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 59547772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).