methyl 3-[[3-[(4-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate

C22H22N2O6S2 — CID 53061877

IUPACmethyl 3-[[3-[(4-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
SMILESCCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C22H22N2O6S2/c1-4-30-18-10-8-17(9-11-18)24(2)32(27,28)19-12-13-31-20(19)21(25)23-16-7-5-6-15(14-16)22(26)29-3/h5-14H,4H2,1-3H3,(H,23,25)
InChIKeyPLUZOGUCIYXPFC-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.01
Rot. Bonds8

About methyl 3-[[3-[(4-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate

methyl 3-[[3-[(4-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate (PubChem CID 53061877) has the molecular formula C22H22N2O6S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is methyl 3-[[3-[(4-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[(4-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
PubChem CID53061877
Molecular FormulaC22H22N2O6S2
Molecular Weight474.56 g/mol
Exact Mass474.09
IUPAC Namemethyl 3-[[3-[(4-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate
SMILESCCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C22H22N2O6S2/c1-4-30-18-10-8-17(9-11-18)24(2)32(27,28)19-12-13-31-20(19)21(25)23-16-7-5-6-15(14-16)22(26)29-3/h5-14H,4H2,1-3H3,(H,23,25)
InChIKeyPLUZOGUCIYXPFC-UHFFFAOYSA-N
XLogP4.01
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[(4-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-[(4-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate (CID 53061877) is methyl 3-[[3-[(4-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-[(4-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-[(4-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate is CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cccc(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 3-[[3-[(4-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
The InChIKey is PLUZOGUCIYXPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S2/c1-4-30-18-10-8-17(9-11-18)24(2)32(27,28)19-12-13-31-20(19)21(25)23-16-7-5-6-15(14-16)22(26)29-3/h5-14H,4H2,1-3H3,(H,23,25).
What are the key properties of methyl 3-[[3-[(4-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate?
methyl 3-[[3-[(4-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate has a molecular weight of 474.56 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[(4-ethoxyphenyl)-methylsulfamoyl]thiophene-2-carbonyl]amino]benzoate is sourced from PubChem (CID 53061877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).