diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfonylphenyl]methyl]propanedioate

C26H31Br2NO8S — CID 70061304

IUPACdiethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfonylphenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(Br)c(S(=O)(=O)c2ccc(OC)c(C(C)C)c2)c(Br)c1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C26H31Br2NO8S/c1-7-36-24(31)26(29-16(5)30,25(32)37-8-2)14-17-11-20(27)23(21(28)12-17)38(33,34)18-9-10-22(35-6)19(13-18)15(3)4/h9-13,15H,7-8,14H2,1-6H3,(H,29,30)
InChIKeyHCDHDHACCSBYLC-UHFFFAOYSA-N
MW677.41 g/mol
LogP4.72
Rot. Bonds11

About diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfonylphenyl]methyl]propanedioate

diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfonylphenyl]methyl]propanedioate (PubChem CID 70061304) has the molecular formula C26H31Br2NO8S and a molecular weight of 677.41 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfonylphenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfonylphenyl]methyl]propanedioate
PubChem CID70061304
Molecular FormulaC26H31Br2NO8S
Molecular Weight677.41 g/mol
Exact Mass675.01
IUPAC Namediethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfonylphenyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(Br)c(S(=O)(=O)c2ccc(OC)c(C(C)C)c2)c(Br)c1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C26H31Br2NO8S/c1-7-36-24(31)26(29-16(5)30,25(32)37-8-2)14-17-11-20(27)23(21(28)12-17)38(33,34)18-9-10-22(35-6)19(13-18)15(3)4/h9-13,15H,7-8,14H2,1-6H3,(H,29,30)
InChIKeyHCDHDHACCSBYLC-UHFFFAOYSA-N
XLogP4.72
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.41
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfanylphenyl]methyl]propanedioate
CID 70060601
diethyl 2-acetamido-2-[(3,5-dimethoxyphenyl)methyl]propanedioate
CID 67627357
N-butyl-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N,3,5-trimethylaniline
CID 20720819
diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate
CID 10339197
ethyl 4-(4-methoxy-3-propan-2-ylphenyl)sulfonylpiperazine-1-carboxylate
CID 6472834
N-butyl-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenyl)sulfonyl-N-methylaniline
CID 20720813
diethyl 2-acetamido-2-[(2,6-dichlorophenyl)methyl]propanedioate
CID 11749205
N-[(4-ethoxyphenyl)methyl]-4-methoxy-3-propan-2-ylbenzenesulfonamide
CID 53285290
ethyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate
CID 115141811
4-methoxy-N-pentyl-3-propan-2-ylbenzenesulfonamide
CID 9173546
ethyl 2-[(3-bromo-4-methoxyphenyl)methyl]-2-methylbut-3-enoate
CID 102639129
4-methoxy-N-[(2R)-3-methylbutan-2-yl]-3-propan-2-ylbenzenesulfonamide
CID 100570121

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfonylphenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfonylphenyl]methyl]propanedioate (CID 70061304) is diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfonylphenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfonylphenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfonylphenyl]methyl]propanedioate is CCOC(=O)C(Cc1cc(Br)c(S(=O)(=O)c2ccc(OC)c(C(C)C)c2)c(Br)c1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfonylphenyl]methyl]propanedioate?
The InChIKey is HCDHDHACCSBYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Br2NO8S/c1-7-36-24(31)26(29-16(5)30,25(32)37-8-2)14-17-11-20(27)23(21(28)12-17)38(33,34)18-9-10-22(35-6)19(13-18)15(3)4/h9-13,15H,7-8,14H2,1-6H3,(H,29,30).
What are the key properties of diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfonylphenyl]methyl]propanedioate?
diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfonylphenyl]methyl]propanedioate has a molecular weight of 677.41 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[[3,5-dibromo-4-(4-methoxy-3-propan-2-ylphenyl)sulfonylphenyl]methyl]propanedioate is sourced from PubChem (CID 70061304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).