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

C26H33FN2O5S — CID 68511283

IUPACethyl N-[7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cccc(F)c1
InChIInChI=1S/C26H33FN2O5S/c1-2-33-26(30)29-25-11-9-20-8-10-22(34-13-12-28-35(31,32)17-18-6-7-18)16-23(20)24(25)15-19-4-3-5-21(27)14-19/h3-5,8,10,14,16,18,24-25,28H,2,6-7,9,11-13,15,17H2,1H3,(H,29,30)
InChIKeyFHJJQOZBRBACOS-UHFFFAOYSA-N
MW504.62 g/mol
LogP3.92
Rot. Bonds11

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

ethyl N-[7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 68511283) has the molecular formula C26H33FN2O5S and a molecular weight of 504.62 g/mol. Its IUPAC name is ethyl N-[7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
PubChem CID68511283
Molecular FormulaC26H33FN2O5S
Molecular Weight504.62 g/mol
Exact Mass504.21
IUPAC Nameethyl N-[7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cccc(F)c1
InChIInChI=1S/C26H33FN2O5S/c1-2-33-26(30)29-25-11-9-20-8-10-22(34-13-12-28-35(31,32)17-18-6-7-18)16-23(20)24(25)15-19-4-3-5-21(27)14-19/h3-5,8,10,14,16,18,24-25,28H,2,6-7,9,11-13,15,17H2,1H3,(H,29,30)
InChIKeyFHJJQOZBRBACOS-UHFFFAOYSA-N
XLogP3.92
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.92
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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Related Compounds

ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(propylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 59547759
ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3-fluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 59547772
ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(pyridin-3-ylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 59547734
N-[2-[[8-benzyl-7-(oxetan-3-ylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
CID 57471439
1-cyclopropyl-N-[2-[[6-fluoro-3-[(3-fluorophenyl)methyl]-2-(methylamino)-2,3-dihydro-1H-inden-5-yl]oxy]ethyl]methanesulfonamide
CID 56837122
N-[2-[[1-[(3-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl]oxy]ethyl]ethanesulfonamide
CID 121273866
ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[3-(1-methylpyrazol-4-yl)sulfonylpropoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 148703778
N-[2-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-cyclopropylethanesulfonamide
CID 91279869
2-[2-[[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinatoamino]thiophene
CID 57467224
ethyl N-[1-[(3-chlorophenyl)methyl]-7-(2-propylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 57471473
3-[2-[[8-[(3,4-dichlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl-sulfinoamino]pyridine
CID 57471173
N-[2-[[7-amino-8-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-5-chlorothiophene-2-sulfonamide
CID 57487093

Frequently Asked Questions

What is the IUPAC name of ethyl N-[7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The IUPAC name of ethyl N-[7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 68511283) is ethyl N-[7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for ethyl N-[7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The canonical SMILES for ethyl N-[7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CCOC(=O)NC1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2C1Cc1cccc(F)c1.
What is the InChIKey of ethyl N-[7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The InChIKey is FHJJQOZBRBACOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O5S/c1-2-33-26(30)29-25-11-9-20-8-10-22(34-13-12-28-35(31,32)17-18-6-7-18)16-23(20)24(25)15-19-4-3-5-21(27)14-19/h3-5,8,10,14,16,18,24-25,28H,2,6-7,9,11-13,15,17H2,1H3,(H,29,30).
What are the key properties of ethyl N-[7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
ethyl N-[7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 504.62 g/mol, XLogP of 3.92, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 68511283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).