tert-butyl 2-[[4-[(3,5-dibromophenyl)methoxy]phenyl]sulfonylamino]acetate

C19H21Br2NO5S — CID 72711054

IUPACtert-butyl 2-[[4-[(3,5-dibromophenyl)methoxy]phenyl]sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1
InChIInChI=1S/C19H21Br2NO5S/c1-19(2,3)27-18(23)11-22-28(24,25)17-6-4-16(5-7-17)26-12-13-8-14(20)10-15(21)9-13/h4-10,22H,11-12H2,1-3H3
InChIKeyFUSQCLJDHITYTH-UHFFFAOYSA-N
MW535.25 g/mol
LogP4.41
Rot. Bonds7

About tert-butyl 2-[[4-[(3,5-dibromophenyl)methoxy]phenyl]sulfonylamino]acetate

tert-butyl 2-[[4-[(3,5-dibromophenyl)methoxy]phenyl]sulfonylamino]acetate (PubChem CID 72711054) has the molecular formula C19H21Br2NO5S and a molecular weight of 535.25 g/mol. Its IUPAC name is tert-butyl 2-[[4-[(3,5-dibromophenyl)methoxy]phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[(3,5-dibromophenyl)methoxy]phenyl]sulfonylamino]acetate
PubChem CID72711054
Molecular FormulaC19H21Br2NO5S
Molecular Weight535.25 g/mol
Exact Mass532.95
IUPAC Nametert-butyl 2-[[4-[(3,5-dibromophenyl)methoxy]phenyl]sulfonylamino]acetate
SMILESCC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1
InChIInChI=1S/C19H21Br2NO5S/c1-19(2,3)27-18(23)11-22-28(24,25)17-6-4-16(5-7-17)26-12-13-8-14(20)10-15(21)9-13/h4-10,22H,11-12H2,1-3H3
InChIKeyFUSQCLJDHITYTH-UHFFFAOYSA-N
XLogP4.41
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.25
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(4-aminophenyl)sulfonylamino]acetate
CID 22456387
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tert-butyl 2-[[4-[(2-phenylmethoxybenzoyl)amino]phenyl]sulfonylamino]acetate
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2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfonylamino]-N-hydroxyacetamide
CID 72714081
methyl 2-[(4-bromophenyl)sulfonylamino]acetate
CID 669307
tert-butyl 2-[[4-(2-pyridin-2-ylethynyl)phenyl]sulfonylamino]acetate
CID 67589903
tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate
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tert-butyl 2-[[4-(cyclohexanecarbonylamino)phenyl]sulfonylamino]acetate
CID 22456406
(3-bromophenyl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839574
tert-butyl 2-[(4-phenylmethoxyphenyl)methylamino]acetate
CID 54470705
ethyl 2-[[4-(2-methylpropoxy)phenyl]sulfonylamino]acetate
CID 60817579

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[(3,5-dibromophenyl)methoxy]phenyl]sulfonylamino]acetate?
The IUPAC name of tert-butyl 2-[[4-[(3,5-dibromophenyl)methoxy]phenyl]sulfonylamino]acetate (CID 72711054) is tert-butyl 2-[[4-[(3,5-dibromophenyl)methoxy]phenyl]sulfonylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[(3,5-dibromophenyl)methoxy]phenyl]sulfonylamino]acetate?
The canonical SMILES for tert-butyl 2-[[4-[(3,5-dibromophenyl)methoxy]phenyl]sulfonylamino]acetate is CC(C)(C)OC(=O)CNS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1.
What is the InChIKey of tert-butyl 2-[[4-[(3,5-dibromophenyl)methoxy]phenyl]sulfonylamino]acetate?
The InChIKey is FUSQCLJDHITYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Br2NO5S/c1-19(2,3)27-18(23)11-22-28(24,25)17-6-4-16(5-7-17)26-12-13-8-14(20)10-15(21)9-13/h4-10,22H,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-[(3,5-dibromophenyl)methoxy]phenyl]sulfonylamino]acetate?
tert-butyl 2-[[4-[(3,5-dibromophenyl)methoxy]phenyl]sulfonylamino]acetate has a molecular weight of 535.25 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[(3,5-dibromophenyl)methoxy]phenyl]sulfonylamino]acetate is sourced from PubChem (CID 72711054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).