ethyl prop-2-enoate;2-[[2-(4-methoxyphenyl)ethyl-(4-methoxyphenyl)sulfonylamino]methyl]butanoic acid

C26H35NO8S — CID 70003351

IUPACethyl prop-2-enoate;2-[[2-(4-methoxyphenyl)ethyl-(4-methoxyphenyl)sulfonylamino]methyl]butanoic acid
SMILESC=CC(=O)OCC.CCC(CN(CCc1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C21H27NO6S.C5H8O2/c1-4-17(21(23)24)15-22(14-13-16-5-7-18(27-2)8-6-16)29(25,26)20-11-9-19(28-3)10-12-20;1-3-5(6)7-4-2/h5-12,17H,4,13-15H2,1-3H3,(H,23,24);3H,1,4H2,2H3
InChIKeyCQIVGJNXBYWFJU-UHFFFAOYSA-N
MW521.63 g/mol
LogP3.78
Rot. Bonds13

About ethyl prop-2-enoate;2-[[2-(4-methoxyphenyl)ethyl-(4-methoxyphenyl)sulfonylamino]methyl]butanoic acid

ethyl prop-2-enoate;2-[[2-(4-methoxyphenyl)ethyl-(4-methoxyphenyl)sulfonylamino]methyl]butanoic acid (PubChem CID 70003351) has the molecular formula C26H35NO8S and a molecular weight of 521.63 g/mol. Its IUPAC name is ethyl prop-2-enoate;2-[[2-(4-methoxyphenyl)ethyl-(4-methoxyphenyl)sulfonylamino]methyl]butanoic acid.

Molecular Properties

Compound Nameethyl prop-2-enoate;2-[[2-(4-methoxyphenyl)ethyl-(4-methoxyphenyl)sulfonylamino]methyl]butanoic acid
PubChem CID70003351
Molecular FormulaC26H35NO8S
Molecular Weight521.63 g/mol
Exact Mass521.21
IUPAC Nameethyl prop-2-enoate;2-[[2-(4-methoxyphenyl)ethyl-(4-methoxyphenyl)sulfonylamino]methyl]butanoic acid
SMILESC=CC(=O)OCC.CCC(CN(CCc1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)cc1)C(=O)O
InChIInChI=1S/C21H27NO6S.C5H8O2/c1-4-17(21(23)24)15-22(14-13-16-5-7-18(27-2)8-6-16)29(25,26)20-11-9-19(28-3)10-12-20;1-3-5(6)7-4-2/h5-12,17H,4,13-15H2,1-3H3,(H,23,24);3H,1,4H2,2H3
InChIKeyCQIVGJNXBYWFJU-UHFFFAOYSA-N
XLogP3.78
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-methoxyphenyl)ethyl-(4-methoxyphenyl)sulfonylamino]methyl]butanoic acid
CID 70003352
ethyl 2-[(4-methoxyphenyl)sulfonyl-(3-phenylpropyl)amino]acetate
CID 10834308
methyl 3-[(4-aminophenyl)sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]propanoate
CID 18678924
N-[(2E)-2-hydroxyiminoethyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 71531694
2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 100790386
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 1119955
2-(4-methoxy-N-(4-methoxyphenyl)sulfonylanilino)butanoic acid
CID 160847925
ethyl N-[2-(4-methoxyphenyl)ethyl]-N-methylcarbamate
CID 110287988
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-prop-2-enylamino]-N-methylacetamide
CID 55327246
N-[2-(4-methoxyphenyl)ethyl]-N,4-dimethylbenzenesulfonamide
CID 110288005
ethyl 2-[2-(4-methoxyphenyl)ethyl-prop-2-enylamino]acetate
CID 78977811
2-[2-(4-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 62638720

Frequently Asked Questions

What is the IUPAC name of ethyl prop-2-enoate;2-[[2-(4-methoxyphenyl)ethyl-(4-methoxyphenyl)sulfonylamino]methyl]butanoic acid?
The IUPAC name of ethyl prop-2-enoate;2-[[2-(4-methoxyphenyl)ethyl-(4-methoxyphenyl)sulfonylamino]methyl]butanoic acid (CID 70003351) is ethyl prop-2-enoate;2-[[2-(4-methoxyphenyl)ethyl-(4-methoxyphenyl)sulfonylamino]methyl]butanoic acid.
What is the SMILES notation for ethyl prop-2-enoate;2-[[2-(4-methoxyphenyl)ethyl-(4-methoxyphenyl)sulfonylamino]methyl]butanoic acid?
The canonical SMILES for ethyl prop-2-enoate;2-[[2-(4-methoxyphenyl)ethyl-(4-methoxyphenyl)sulfonylamino]methyl]butanoic acid is C=CC(=O)OCC.CCC(CN(CCc1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)cc1)C(=O)O.
What is the InChIKey of ethyl prop-2-enoate;2-[[2-(4-methoxyphenyl)ethyl-(4-methoxyphenyl)sulfonylamino]methyl]butanoic acid?
The InChIKey is CQIVGJNXBYWFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6S.C5H8O2/c1-4-17(21(23)24)15-22(14-13-16-5-7-18(27-2)8-6-16)29(25,26)20-11-9-19(28-3)10-12-20;1-3-5(6)7-4-2/h5-12,17H,4,13-15H2,1-3H3,(H,23,24);3H,1,4H2,2H3.
What are the key properties of ethyl prop-2-enoate;2-[[2-(4-methoxyphenyl)ethyl-(4-methoxyphenyl)sulfonylamino]methyl]butanoic acid?
ethyl prop-2-enoate;2-[[2-(4-methoxyphenyl)ethyl-(4-methoxyphenyl)sulfonylamino]methyl]butanoic acid has a molecular weight of 521.63 g/mol, XLogP of 3.78, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-enoate;2-[[2-(4-methoxyphenyl)ethyl-(4-methoxyphenyl)sulfonylamino]methyl]butanoic acid is sourced from PubChem (CID 70003351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).