ethyl 2-bromo-3-[(4-methylphenyl)sulfonylamino]-3-(3,4,5-trimethoxyphenyl)propanoate

C21H26BrNO7S — CID 74954972

IUPACethyl 2-bromo-3-[(4-methylphenyl)sulfonylamino]-3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCCOC(=O)C(Br)C(NS(=O)(=O)c1ccc(C)cc1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H26BrNO7S/c1-6-30-21(24)18(22)19(23-31(25,26)15-9-7-13(2)8-10-15)14-11-16(27-3)20(29-5)17(12-14)28-4/h7-12,18-19,23H,6H2,1-5H3
InChIKeyMLEHOIPXTPCFTJ-UHFFFAOYSA-N
MW516.41 g/mol
LogP3.37
Rot. Bonds10

About ethyl 2-bromo-3-[(4-methylphenyl)sulfonylamino]-3-(3,4,5-trimethoxyphenyl)propanoate

ethyl 2-bromo-3-[(4-methylphenyl)sulfonylamino]-3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 74954972) has the molecular formula C21H26BrNO7S and a molecular weight of 516.41 g/mol. Its IUPAC name is ethyl 2-bromo-3-[(4-methylphenyl)sulfonylamino]-3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-[(4-methylphenyl)sulfonylamino]-3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID74954972
Molecular FormulaC21H26BrNO7S
Molecular Weight516.41 g/mol
Exact Mass515.06
IUPAC Nameethyl 2-bromo-3-[(4-methylphenyl)sulfonylamino]-3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCCOC(=O)C(Br)C(NS(=O)(=O)c1ccc(C)cc1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H26BrNO7S/c1-6-30-21(24)18(22)19(23-31(25,26)15-9-7-13(2)8-10-15)14-11-16(27-3)20(29-5)17(12-14)28-4/h7-12,18-19,23H,6H2,1-5H3
InChIKeyMLEHOIPXTPCFTJ-UHFFFAOYSA-N
XLogP3.37
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
ethyl 2-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]-3-oxobutanoate
CID 71579305
N-[(1R,2R)-2-bromo-1-(3,5-dimethoxyphenyl)-3-oxo-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 102280793
ethyl (2R,3R)-2-amino-3-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 11729901
ethyl 2-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 24777338
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
CID 177388669
CID 177388669
ethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 139746749
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 1271809
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
N-[1-(4-methoxy-3-methylphenyl)propyl]-4-methylbenzenesulfonamide
CID 133160247

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-[(4-methylphenyl)sulfonylamino]-3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of ethyl 2-bromo-3-[(4-methylphenyl)sulfonylamino]-3-(3,4,5-trimethoxyphenyl)propanoate (CID 74954972) is ethyl 2-bromo-3-[(4-methylphenyl)sulfonylamino]-3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-bromo-3-[(4-methylphenyl)sulfonylamino]-3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for ethyl 2-bromo-3-[(4-methylphenyl)sulfonylamino]-3-(3,4,5-trimethoxyphenyl)propanoate is CCOC(=O)C(Br)C(NS(=O)(=O)c1ccc(C)cc1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 2-bromo-3-[(4-methylphenyl)sulfonylamino]-3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is MLEHOIPXTPCFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO7S/c1-6-30-21(24)18(22)19(23-31(25,26)15-9-7-13(2)8-10-15)14-11-16(27-3)20(29-5)17(12-14)28-4/h7-12,18-19,23H,6H2,1-5H3.
What are the key properties of ethyl 2-bromo-3-[(4-methylphenyl)sulfonylamino]-3-(3,4,5-trimethoxyphenyl)propanoate?
ethyl 2-bromo-3-[(4-methylphenyl)sulfonylamino]-3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 516.41 g/mol, XLogP of 3.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-[(4-methylphenyl)sulfonylamino]-3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 74954972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).