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

C27H29Cl2N3O5S — CID 59547734

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

ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(pyridin-3-ylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 59547734) has the molecular formula C27H29Cl2N3O5S and a molecular weight of 578.52 g/mol. Its IUPAC name is ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(pyridin-3-ylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(pyridin-3-ylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
• PubChem CID: 59547734
• Molecular Formula: C27H29Cl2N3O5S
• Molecular Weight: 578.52 g/mol
• Exact Mass: 577.12
• IUPAC Name: ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(pyridin-3-ylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
• SMILES: CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)c3cccnc3)cc2C1Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H29Cl2N3O5S/c1-2-36-27(33)32-26-10-7-19-6-8-20(37-13-12-31-38(34,35)21-4-3-11-30-17-21)16-22(19)23(26)14-18-5-9-24(28)25(29)15-18/h3-6,8-9,11,15-17,23,26,31H,2,7,10,12-14H2,1H3,(H,32,33)
• InChIKey: BABYBRPZWIKSLM-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 106.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.52
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(pyridin-3-ylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?

The IUPAC name of ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(pyridin-3-ylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 59547734) is ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(pyridin-3-ylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

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

The canonical SMILES for ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(pyridin-3-ylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)c3cccnc3)cc2C1Cc1ccc(Cl)c(Cl)c1.

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

The InChIKey is BABYBRPZWIKSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O5S/c1-2-36-27(33)32-26-10-7-19-6-8-20(37-13-12-31-38(34,35)21-4-3-11-30-17-21)16-22(19)23(26)14-18-5-9-24(28)25(29)15-18/h3-6,8-9,11,15-17,23,26,31H,2,7,10,12-14H2,1H3,(H,32,33).

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

ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(pyridin-3-ylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 578.52 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(pyridin-3-ylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 59547734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).