tert-butyl 2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate

C27H27BrClFN2O6S — CID 59192570

IUPACtert-butyl 2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc(F)cc2Cl)c(Br)c1
InChIInChI=1S/C27H27BrClFN2O6S/c1-27(2,3)38-25(33)15-36-23-9-5-6-18-19(23)7-4-8-22(18)32-39(34,35)17-13-20(28)26(31-14-17)37-24-11-10-16(30)12-21(24)29/h5-6,9-14,22,32H,4,7-8,15H2,1-3H3
InChIKeyOQTJBIZCPNWDJN-UHFFFAOYSA-N
MW641.94 g/mol
LogP6.51
Rot. Bonds8

About tert-butyl 2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate

tert-butyl 2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate (PubChem CID 59192570) has the molecular formula C27H27BrClFN2O6S and a molecular weight of 641.94 g/mol. Its IUPAC name is tert-butyl 2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
PubChem CID59192570
Molecular FormulaC27H27BrClFN2O6S
Molecular Weight641.94 g/mol
Exact Mass640.04
IUPAC Nametert-butyl 2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc(F)cc2Cl)c(Br)c1
InChIInChI=1S/C27H27BrClFN2O6S/c1-27(2,3)38-25(33)15-36-23-9-5-6-18-19(23)7-4-8-22(18)32-39(34,35)17-13-20(28)26(31-14-17)37-24-11-10-16(30)12-21(24)29/h5-6,9-14,22,32H,4,7-8,15H2,1-3H3
InChIKeyOQTJBIZCPNWDJN-UHFFFAOYSA-N
XLogP6.51
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.94
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-[[6-(3-Chloro-4-fluorophenyl)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44814826
2-[[5-[[4-(5-Fluoro-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815336
2-[[5-[[5-Bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815646
2-[[5-[[4-(6-Fluoro-5-methyl-3-pyridinyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44816707
2-[[5-[[5-Bromo-6-(2-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 59192555
2-[[(5R)-5-[[5-bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 59192568
2-[[(5R)-5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 59192581
2-[[5-[[5-Bromo-6-(4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 59192586
3-Bromo-5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-(2-chloro-4-fluorophenoxy)pyridine
CID 67182646
3-Bromo-2-(2-chloro-4-fluorophenoxy)-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]pyridine
CID 67184723
2-[[5-[[5-Bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]-sulfinoamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 67182647
3-Bromo-2-(2-chloro-4-fluorophenoxy)-5-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinoamino]pyridine
CID 67184724

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The IUPAC name of tert-butyl 2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate (CID 59192570) is tert-butyl 2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate.
What is the SMILES notation for tert-butyl 2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The canonical SMILES for tert-butyl 2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate is CC(C)(C)OC(=O)COc1cccc2c1CCCC2NS(=O)(=O)c1cnc(Oc2ccc(F)cc2Cl)c(Br)c1.
What is the InChIKey of tert-butyl 2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The InChIKey is OQTJBIZCPNWDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClFN2O6S/c1-27(2,3)38-25(33)15-36-23-9-5-6-18-19(23)7-4-8-22(18)32-39(34,35)17-13-20(28)26(31-14-17)37-24-11-10-16(30)12-21(24)29/h5-6,9-14,22,32H,4,7-8,15H2,1-3H3.
What are the key properties of tert-butyl 2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
tert-butyl 2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate has a molecular weight of 641.94 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-[[5-bromo-6-(2-chloro-4-fluorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate is sourced from PubChem (CID 59192570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).