tert-butyl 2-[[5-[(4-bromophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate

C22H26BrNO5S — CID 59192605

IUPACtert-butyl 2-[[5-[(4-bromophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc2c1CCCC2NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H26BrNO5S/c1-22(2,3)29-21(25)14-28-20-9-5-6-17-18(20)7-4-8-19(17)24-30(26,27)16-12-10-15(23)11-13-16/h5-6,9-13,19,24H,4,7-8,14H2,1-3H3
InChIKeyVOILPDIUJIKJFI-UHFFFAOYSA-N
MW496.42 g/mol
LogP4.53
Rot. Bonds6

About tert-butyl 2-[[5-[(4-bromophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate

tert-butyl 2-[[5-[(4-bromophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate (PubChem CID 59192605) has the molecular formula C22H26BrNO5S and a molecular weight of 496.42 g/mol. Its IUPAC name is tert-butyl 2-[[5-[(4-bromophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[5-[(4-bromophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
PubChem CID59192605
Molecular FormulaC22H26BrNO5S
Molecular Weight496.42 g/mol
Exact Mass495.07
IUPAC Nametert-butyl 2-[[5-[(4-bromophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc2c1CCCC2NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H26BrNO5S/c1-22(2,3)29-21(25)14-28-20-9-5-6-17-18(20)7-4-8-19(17)24-30(26,27)16-12-10-15(23)11-13-16/h5-6,9-13,19,24H,4,7-8,14H2,1-3H3
InChIKeyVOILPDIUJIKJFI-UHFFFAOYSA-N
XLogP4.53
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[(4-bromophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The IUPAC name of tert-butyl 2-[[5-[(4-bromophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate (CID 59192605) is tert-butyl 2-[[5-[(4-bromophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate.
What is the SMILES notation for tert-butyl 2-[[5-[(4-bromophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The canonical SMILES for tert-butyl 2-[[5-[(4-bromophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate is CC(C)(C)OC(=O)COc1cccc2c1CCCC2NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 2-[[5-[(4-bromophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The InChIKey is VOILPDIUJIKJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO5S/c1-22(2,3)29-21(25)14-28-20-9-5-6-17-18(20)7-4-8-19(17)24-30(26,27)16-12-10-15(23)11-13-16/h5-6,9-13,19,24H,4,7-8,14H2,1-3H3.
What are the key properties of tert-butyl 2-[[5-[(4-bromophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
tert-butyl 2-[[5-[(4-bromophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate has a molecular weight of 496.42 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-[(4-bromophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate is sourced from PubChem (CID 59192605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).