tert-butyl 2-[[(5R)-5-[[3-chloro-4-(4-chlorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate

C28H29Cl2NO6S — CID 59192628

IUPACtert-butyl 2-[[(5R)-5-[[3-chloro-4-(4-chlorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc2c1CCC[C@H]2NS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C28H29Cl2NO6S/c1-28(2,3)37-27(32)17-35-25-9-5-6-21-22(25)7-4-8-24(21)31-38(33,34)20-14-15-26(23(30)16-20)36-19-12-10-18(29)11-13-19/h5-6,9-16,24,31H,4,7-8,17H2,1-3H3/t24-/m1/s1
InChIKeyHLEVSNKFPJEOJL-XMMPIXPASA-N
MW578.51 g/mol
LogP6.86
Rot. Bonds8

About tert-butyl 2-[[(5R)-5-[[3-chloro-4-(4-chlorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate

tert-butyl 2-[[(5R)-5-[[3-chloro-4-(4-chlorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate (PubChem CID 59192628) has the molecular formula C28H29Cl2NO6S and a molecular weight of 578.51 g/mol. Its IUPAC name is tert-butyl 2-[[(5R)-5-[[3-chloro-4-(4-chlorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(5R)-5-[[3-chloro-4-(4-chlorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
PubChem CID59192628
Molecular FormulaC28H29Cl2NO6S
Molecular Weight578.51 g/mol
Exact Mass577.11
IUPAC Nametert-butyl 2-[[(5R)-5-[[3-chloro-4-(4-chlorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc2c1CCC[C@H]2NS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C28H29Cl2NO6S/c1-28(2,3)37-27(32)17-35-25-9-5-6-21-22(25)7-4-8-24(21)31-38(33,34)20-14-15-26(23(30)16-20)36-19-12-10-18(29)11-13-19/h5-6,9-16,24,31H,4,7-8,17H2,1-3H3/t24-/m1/s1
InChIKeyHLEVSNKFPJEOJL-XMMPIXPASA-N
XLogP6.86
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.51
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 2-[[5-[(4-bromophenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 59192605
tert-butyl 2-[[5-[[3-(4-methylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
CID 71074401
tert-butyl 2-[[5-[[4-(3-methylsulfonylphenyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
CID 71074534
2-[[(5R)-5-[[5-bromo-6-(4-chlorophenoxy)-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 44815168
tert-butyl 2-[(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl)oxy]acetate;tert-butyl 2-[[5-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
CID 157426880
2-[[(5R)-5-[[4-(5-chloro-2-methylphenyl)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 59192626
2-[[(5R)-5-[[4-(4-chloro-2-fluorophenoxy)-3-hydroxyphenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 143940283
tert-butyl 2-[[5-[(4-phenylcyclohexa-1,3-dien-1-yl)sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate
CID 123592450
2-[[(5R)-5-[(3,5-ditert-butylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 46174491
2-[[(5R)-5-[[2-chloro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 59192563
1-(diazonioamino)-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1,2,3,4-tetrahydronaphthalene
CID 91000885
tert-butyl 2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetate;2-[[5-[[3-propan-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]oxy]acetic acid
CID 159930221

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(5R)-5-[[3-chloro-4-(4-chlorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The IUPAC name of tert-butyl 2-[[(5R)-5-[[3-chloro-4-(4-chlorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate (CID 59192628) is tert-butyl 2-[[(5R)-5-[[3-chloro-4-(4-chlorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate.
What is the SMILES notation for tert-butyl 2-[[(5R)-5-[[3-chloro-4-(4-chlorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The canonical SMILES for tert-butyl 2-[[(5R)-5-[[3-chloro-4-(4-chlorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate is CC(C)(C)OC(=O)COc1cccc2c1CCC[C@H]2NS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of tert-butyl 2-[[(5R)-5-[[3-chloro-4-(4-chlorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
The InChIKey is HLEVSNKFPJEOJL-XMMPIXPASA-N. The full InChI is InChI=1S/C28H29Cl2NO6S/c1-28(2,3)37-27(32)17-35-25-9-5-6-21-22(25)7-4-8-24(21)31-38(33,34)20-14-15-26(23(30)16-20)36-19-12-10-18(29)11-13-19/h5-6,9-16,24,31H,4,7-8,17H2,1-3H3/t24-/m1/s1.
What are the key properties of tert-butyl 2-[[(5R)-5-[[3-chloro-4-(4-chlorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?
tert-butyl 2-[[(5R)-5-[[3-chloro-4-(4-chlorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate has a molecular weight of 578.51 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(5R)-5-[[3-chloro-4-(4-chlorophenoxy)phenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate is sourced from PubChem (CID 59192628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).