ethyl 3-[2-fluoro-4-[[3-[4-[(4-methoxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate

C39H43FN2O10S2 — CID 59434118

IUPACethyl 3-[2-fluoro-4-[[3-[4-[(4-methoxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(Cc2cccc(-c3c(C)cc(OCC4(OC)CCS(=O)(=O)CC4)cc3C)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C39H43FN2O10S2/c1-5-51-37(43)16-14-30-13-15-32(24-34(30)40)41(54(48,49)36-12-7-6-11-35(36)42(44)45)25-29-9-8-10-31(23-29)38-27(2)21-33(22-28(38)3)52-26-39(50-4)17-19-53(46,47)20-18-39/h6-13,15,21-24H,5,14,16-20,25-26H2,1-4H3
InChIKeyCEZWZCKNDCULAN-UHFFFAOYSA-N
MW782.91 g/mol
LogP6.88
Rot. Bonds15

About ethyl 3-[2-fluoro-4-[[3-[4-[(4-methoxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate

ethyl 3-[2-fluoro-4-[[3-[4-[(4-methoxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate (PubChem CID 59434118) has the molecular formula C39H43FN2O10S2 and a molecular weight of 782.91 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-[[3-[4-[(4-methoxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-4-[[3-[4-[(4-methoxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate
PubChem CID59434118
Molecular FormulaC39H43FN2O10S2
Molecular Weight782.91 g/mol
Exact Mass782.23
IUPAC Nameethyl 3-[2-fluoro-4-[[3-[4-[(4-methoxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(Cc2cccc(-c3c(C)cc(OCC4(OC)CCS(=O)(=O)CC4)cc3C)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C39H43FN2O10S2/c1-5-51-37(43)16-14-30-13-15-32(24-34(30)40)41(54(48,49)36-12-7-6-11-35(36)42(44)45)25-29-9-8-10-31(23-29)38-27(2)21-33(22-28(38)3)52-26-39(50-4)17-19-53(46,47)20-18-39/h6-13,15,21-24H,5,14,16-20,25-26H2,1-4H3
InChIKeyCEZWZCKNDCULAN-UHFFFAOYSA-N
XLogP6.88
TPSA159.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.91
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[2-fluoro-4-[[3-[4-[(4-methoxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate with MolForge

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Related Compounds

tert-butyl 3-[4-[[3-[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate
CID 91237049
[2-[[4-(4-ethoxy-3-oxobutyl)-3-fluorophenyl]-[[3-[4-[(4-hydroxy-1-oxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl]sulfamoyl]phenyl]-methoxy-oxoazanium
CID 143104070
methyl 3-[4-[[3-(2-methylnaphthalen-1-yl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate
CID 23157560
ethyl 3-[4-[[4-benzhydryloxy-3-(2-methylpropyl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate
CID 23157541
ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
CID 51349730
ethyl 3-[4-[[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate
CID 58903168
ethyl 3-[4-[[3-(2,6-dimethyl-4-thiophen-3-ylsulfonyloxyphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
CID 58903120
ethyl 2-(3-methyl-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50889932
ethyl 2-(2-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890076
methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50893192
3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 58903162
N-benzyl-N-methyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173687

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-4-[[3-[4-[(4-methoxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-fluoro-4-[[3-[4-[(4-methoxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate (CID 59434118) is ethyl 3-[2-fluoro-4-[[3-[4-[(4-methoxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-fluoro-4-[[3-[4-[(4-methoxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-fluoro-4-[[3-[4-[(4-methoxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate is CCOC(=O)CCc1ccc(N(Cc2cccc(-c3c(C)cc(OCC4(OC)CCS(=O)(=O)CC4)cc3C)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1F.
What is the InChIKey of ethyl 3-[2-fluoro-4-[[3-[4-[(4-methoxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate?
The InChIKey is CEZWZCKNDCULAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43FN2O10S2/c1-5-51-37(43)16-14-30-13-15-32(24-34(30)40)41(54(48,49)36-12-7-6-11-35(36)42(44)45)25-29-9-8-10-31(23-29)38-27(2)21-33(22-28(38)3)52-26-39(50-4)17-19-53(46,47)20-18-39/h6-13,15,21-24H,5,14,16-20,25-26H2,1-4H3.
What are the key properties of ethyl 3-[2-fluoro-4-[[3-[4-[(4-methoxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate?
ethyl 3-[2-fluoro-4-[[3-[4-[(4-methoxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate has a molecular weight of 782.91 g/mol, XLogP of 6.88, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-4-[[3-[4-[(4-methoxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methyl-(2-nitrophenyl)sulfonylamino]phenyl]propanoate is sourced from PubChem (CID 59434118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).