[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

C21H21ClF3NO5S — CID 57476723

IUPAC[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCCOC(=O)NC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1Cc1cccc(Cl)c1
InChIInChI=1S/C21H21ClF3NO5S/c1-2-30-20(27)26-19-9-7-14-6-8-16(31-32(28,29)21(23,24)25)12-17(14)18(19)11-13-4-3-5-15(22)10-13/h3-6,8,10,12,18-19H,2,7,9,11H2,1H3,(H,26,27)
InChIKeySDSBNETWNSEHLT-UHFFFAOYSA-N
MW491.92 g/mol
LogP4.96
Rot. Bonds6

About [8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 57476723) has the molecular formula C21H21ClF3NO5S and a molecular weight of 491.92 g/mol. Its IUPAC name is [8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID57476723
Molecular FormulaC21H21ClF3NO5S
Molecular Weight491.92 g/mol
Exact Mass491.08
IUPAC Name[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCCOC(=O)NC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1Cc1cccc(Cl)c1
InChIInChI=1S/C21H21ClF3NO5S/c1-2-30-20(27)26-19-9-7-14-6-8-16(31-32(28,29)21(23,24)25)12-17(14)18(19)11-13-4-3-5-15(22)10-13/h3-6,8,10,12,18-19H,2,7,9,11H2,1H3,(H,26,27)
InChIKeySDSBNETWNSEHLT-UHFFFAOYSA-N
XLogP4.96
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.92
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

8-(3,4-Dichlorobenzyl)-7-[(ethoxycarbonyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate
CID 46870536
tert-Butyl[1-(4-chlorobenzyl)-7-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 57467212
ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(cyclopropylmethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 57471451
ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[cyclopropylmethylsulfonyl(methyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 57471454
ethyl N-[1-[(3-chlorophenyl)methyl]-7-[(1-propylsulfonylazetidin-3-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 57476713
ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-[methyl(propylsulfonyl)amino]ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 59547746
ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(3,3,3-trifluoropropylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 59547796
ethyl N-[1-[(3,4-dichlorophenyl)methyl]-7-[2-(methanesulfonamido)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 57476704
ethyl N-[1-[(3-chlorophenyl)methyl]-7-[2-(ethylsulfonylamino)ethoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 57476706
(2R)2-tertbutoxycarbonylamino-7-trifluoromethanesulfonyloxy-tetraline
CID 18651770
(S)-2-(tert-butoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-7-yl trifluoromethanesulfonate
CID 18651771
7-[(Tert-butoxycarbonyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl trifluoromethanesulfonate
CID 23286101

Frequently Asked Questions

What is the IUPAC name of [8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (CID 57476723) is [8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is CCOC(=O)NC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1Cc1cccc(Cl)c1.
What is the InChIKey of [8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is SDSBNETWNSEHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO5S/c1-2-30-20(27)26-19-9-7-14-6-8-16(31-32(28,29)21(23,24)25)12-17(14)18(19)11-13-4-3-5-15(22)10-13/h3-6,8,10,12,18-19H,2,7,9,11H2,1H3,(H,26,27).
What are the key properties of [8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
[8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 491.92 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(3-chlorophenyl)methyl]-7-(ethoxycarbonylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 57476723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).