ethyl 2-[N-benzoyl-3,5-dichloro-4-[3-(diethylsulfamoyl)-4-methoxyphenoxy]anilino]acetate

C28H30Cl2N2O7S — CID 46852586

IUPACethyl 2-[N-benzoyl-3,5-dichloro-4-[3-(diethylsulfamoyl)-4-methoxyphenoxy]anilino]acetate
SMILESCCOC(=O)CN(C(=O)c1ccccc1)c1cc(Cl)c(Oc2ccc(OC)c(S(=O)(=O)N(CC)CC)c2)c(Cl)c1
InChIInChI=1S/C28H30Cl2N2O7S/c1-5-31(6-2)40(35,36)25-17-21(13-14-24(25)37-4)39-27-22(29)15-20(16-23(27)30)32(18-26(33)38-7-3)28(34)19-11-9-8-10-12-19/h8-17H,5-7,18H2,1-4H3
InChIKeyXKAWXVZGELDIHT-UHFFFAOYSA-N
MW609.53 g/mol
LogP6.03
Rot. Bonds12

About ethyl 2-[N-benzoyl-3,5-dichloro-4-[3-(diethylsulfamoyl)-4-methoxyphenoxy]anilino]acetate

ethyl 2-[N-benzoyl-3,5-dichloro-4-[3-(diethylsulfamoyl)-4-methoxyphenoxy]anilino]acetate (PubChem CID 46852586) has the molecular formula C28H30Cl2N2O7S and a molecular weight of 609.53 g/mol. Its IUPAC name is ethyl 2-[N-benzoyl-3,5-dichloro-4-[3-(diethylsulfamoyl)-4-methoxyphenoxy]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[N-benzoyl-3,5-dichloro-4-[3-(diethylsulfamoyl)-4-methoxyphenoxy]anilino]acetate
PubChem CID46852586
Molecular FormulaC28H30Cl2N2O7S
Molecular Weight609.53 g/mol
Exact Mass608.12
IUPAC Nameethyl 2-[N-benzoyl-3,5-dichloro-4-[3-(diethylsulfamoyl)-4-methoxyphenoxy]anilino]acetate
SMILESCCOC(=O)CN(C(=O)c1ccccc1)c1cc(Cl)c(Oc2ccc(OC)c(S(=O)(=O)N(CC)CC)c2)c(Cl)c1
InChIInChI=1S/C28H30Cl2N2O7S/c1-5-31(6-2)40(35,36)25-17-21(13-14-24(25)37-4)39-27-22(29)15-20(16-23(27)30)32(18-26(33)38-7-3)28(34)19-11-9-8-10-12-19/h8-17H,5-7,18H2,1-4H3
InChIKeyXKAWXVZGELDIHT-UHFFFAOYSA-N
XLogP6.03
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.53
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[4-(3-benzyl-4-methoxyphenoxy)-3,5-dichloro-N-(2-phenylacetyl)anilino]acetate
CID 46853054
ethyl 2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-phenylphenoxy)anilino]acetate
CID 91049612
ethyl 2-[3,5-dichloro-N-ethoxycarbonyl-4-(4-methoxyphenoxy)anilino]acetate
CID 68556648
ethyl 2-[3,5-dichloro-N-(4-methoxyphenoxy)carbonyl-4-[4-methoxy-3-(piperidine-1-carbonyl)phenoxy]anilino]acetate
CID 24953177
(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 42070012
(4-chlorophenyl) 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 1322449
N-[3,5-dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]-N-[2-(hydroxyamino)-2-oxoethyl]benzamide
CID 87573440
[2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichloroanilino]acetyl] 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(2-phenylacetyl)anilino]acetate
CID 91470675
2-[ethyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetate
CID 2234317
ethyl 3-(N-benzoyl-3,4-dichloroanilino)propanoate
CID 90470373
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 41072188
N-ethyl-2,5-dimethoxy-N-phenylbenzenesulfonamide
CID 768929

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-benzoyl-3,5-dichloro-4-[3-(diethylsulfamoyl)-4-methoxyphenoxy]anilino]acetate?
The IUPAC name of ethyl 2-[N-benzoyl-3,5-dichloro-4-[3-(diethylsulfamoyl)-4-methoxyphenoxy]anilino]acetate (CID 46852586) is ethyl 2-[N-benzoyl-3,5-dichloro-4-[3-(diethylsulfamoyl)-4-methoxyphenoxy]anilino]acetate.
What is the SMILES notation for ethyl 2-[N-benzoyl-3,5-dichloro-4-[3-(diethylsulfamoyl)-4-methoxyphenoxy]anilino]acetate?
The canonical SMILES for ethyl 2-[N-benzoyl-3,5-dichloro-4-[3-(diethylsulfamoyl)-4-methoxyphenoxy]anilino]acetate is CCOC(=O)CN(C(=O)c1ccccc1)c1cc(Cl)c(Oc2ccc(OC)c(S(=O)(=O)N(CC)CC)c2)c(Cl)c1.
What is the InChIKey of ethyl 2-[N-benzoyl-3,5-dichloro-4-[3-(diethylsulfamoyl)-4-methoxyphenoxy]anilino]acetate?
The InChIKey is XKAWXVZGELDIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O7S/c1-5-31(6-2)40(35,36)25-17-21(13-14-24(25)37-4)39-27-22(29)15-20(16-23(27)30)32(18-26(33)38-7-3)28(34)19-11-9-8-10-12-19/h8-17H,5-7,18H2,1-4H3.
What are the key properties of ethyl 2-[N-benzoyl-3,5-dichloro-4-[3-(diethylsulfamoyl)-4-methoxyphenoxy]anilino]acetate?
ethyl 2-[N-benzoyl-3,5-dichloro-4-[3-(diethylsulfamoyl)-4-methoxyphenoxy]anilino]acetate has a molecular weight of 609.53 g/mol, XLogP of 6.03, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-benzoyl-3,5-dichloro-4-[3-(diethylsulfamoyl)-4-methoxyphenoxy]anilino]acetate is sourced from PubChem (CID 46852586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).