ethyl 3-[[5-chloro-3-[(4-ethoxy-2-fluorophenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate

C23H22ClFN2O6S2 — CID 165130248

IUPACethyl 3-[[5-chloro-3-[(4-ethoxy-2-fluorophenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)cc2F)c1
InChIInChI=1S/C23H22ClFN2O6S2/c1-4-32-16-9-10-18(17(25)12-16)27(3)35(30,31)19-13-20(24)34-21(19)22(28)26-15-8-6-7-14(11-15)23(29)33-5-2/h6-13H,4-5H2,1-3H3,(H,26,28)
InChIKeyHDIKHYYPRXTLNM-UHFFFAOYSA-N
MW541.02 g/mol
LogP5.19
Rot. Bonds9

About ethyl 3-[[5-chloro-3-[(4-ethoxy-2-fluorophenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate

ethyl 3-[[5-chloro-3-[(4-ethoxy-2-fluorophenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate (PubChem CID 165130248) has the molecular formula C23H22ClFN2O6S2 and a molecular weight of 541.02 g/mol. Its IUPAC name is ethyl 3-[[5-chloro-3-[(4-ethoxy-2-fluorophenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-chloro-3-[(4-ethoxy-2-fluorophenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
PubChem CID165130248
Molecular FormulaC23H22ClFN2O6S2
Molecular Weight541.02 g/mol
Exact Mass540.06
IUPAC Nameethyl 3-[[5-chloro-3-[(4-ethoxy-2-fluorophenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)cc2F)c1
InChIInChI=1S/C23H22ClFN2O6S2/c1-4-32-16-9-10-18(17(25)12-16)27(3)35(30,31)19-13-20(24)34-21(19)22(28)26-15-8-6-7-14(11-15)23(29)33-5-2/h6-13H,4-5H2,1-3H3,(H,26,28)
InChIKeyHDIKHYYPRXTLNM-UHFFFAOYSA-N
XLogP5.19
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.02
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-chloro-3-[(4-ethoxy-2-fluorophenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[5-chloro-3-[(4-ethoxy-2-fluorophenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate (CID 165130248) is ethyl 3-[[5-chloro-3-[(4-ethoxy-2-fluorophenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[5-chloro-3-[(4-ethoxy-2-fluorophenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[5-chloro-3-[(4-ethoxy-2-fluorophenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)cc2F)c1.
What is the InChIKey of ethyl 3-[[5-chloro-3-[(4-ethoxy-2-fluorophenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The InChIKey is HDIKHYYPRXTLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O6S2/c1-4-32-16-9-10-18(17(25)12-16)27(3)35(30,31)19-13-20(24)34-21(19)22(28)26-15-8-6-7-14(11-15)23(29)33-5-2/h6-13H,4-5H2,1-3H3,(H,26,28).
What are the key properties of ethyl 3-[[5-chloro-3-[(4-ethoxy-2-fluorophenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
ethyl 3-[[5-chloro-3-[(4-ethoxy-2-fluorophenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate has a molecular weight of 541.02 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-chloro-3-[(4-ethoxy-2-fluorophenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate is sourced from PubChem (CID 165130248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).