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

C25H29Cl2F3N2O5S — CID 59547796

IUPACethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3,3,3-trifluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)CCC(F)(F)F)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H29Cl2F3N2O5S/c1-2-36-24(33)32-23-8-5-17-4-6-18(37-11-10-31-38(34,35)12-9-25(28,29)30)15-19(17)20(23)13-16-3-7-21(26)22(27)14-16/h3-4,6-7,14-15,20,23,31H,2,5,8-13H2,1H3,(H,32,33)
InChIKeyWDVKQXPWTMAJFX-UHFFFAOYSA-N
MW597.48 g/mol
LogP5.63
Rot. Bonds11

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

ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3,3,3-trifluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 59547796) has the molecular formula C25H29Cl2F3N2O5S and a molecular weight of 597.48 g/mol. Its IUPAC name is ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3,3,3-trifluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3,3,3-trifluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
PubChem CID59547796
Molecular FormulaC25H29Cl2F3N2O5S
Molecular Weight597.48 g/mol
Exact Mass596.11
IUPAC Nameethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3,3,3-trifluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)CCC(F)(F)F)cc2C1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H29Cl2F3N2O5S/c1-2-36-24(33)32-23-8-5-17-4-6-18(37-11-10-31-38(34,35)12-9-25(28,29)30)15-19(17)20(23)13-16-3-7-21(26)22(27)14-16/h3-4,6-7,14-15,20,23,31H,2,5,8-13H2,1H3,(H,32,33)
InChIKeyWDVKQXPWTMAJFX-UHFFFAOYSA-N
XLogP5.63
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.48
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3,3,3-trifluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3,3,3-trifluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 59547796) is ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3,3,3-trifluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3,3,3-trifluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3,3,3-trifluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)CCC(F)(F)F)cc2C1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3,3,3-trifluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The InChIKey is WDVKQXPWTMAJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2F3N2O5S/c1-2-36-24(33)32-23-8-5-17-4-6-18(37-11-10-31-38(34,35)12-9-25(28,29)30)15-19(17)20(23)13-16-3-7-21(26)22(27)14-16/h3-4,6-7,14-15,20,23,31H,2,5,8-13H2,1H3,(H,32,33).
What are the key properties of ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3,3,3-trifluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3,3,3-trifluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 597.48 g/mol, XLogP of 5.63, 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-(3,3,3-trifluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 59547796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).