ethyl 3-[(4-ethoxyphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate

C22H23NO5S2 — CID 50791867

IUPACethyl 3-[(4-ethoxyphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(OCC)cc1
InChIInChI=1S/C22H23NO5S2/c1-4-27-18-12-10-17(11-13-18)23-30(25,26)21-19(16-8-6-15(3)7-9-16)14-29-20(21)22(24)28-5-2/h6-14,23H,4-5H2,1-3H3
InChIKeyRTSZPDBABCYRGH-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.10
Rot. Bonds8

About ethyl 3-[(4-ethoxyphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate

ethyl 3-[(4-ethoxyphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 50791867) has the molecular formula C22H23NO5S2 and a molecular weight of 445.56 g/mol. Its IUPAC name is ethyl 3-[(4-ethoxyphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-ethoxyphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID50791867
Molecular FormulaC22H23NO5S2
Molecular Weight445.56 g/mol
Exact Mass445.10
IUPAC Nameethyl 3-[(4-ethoxyphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(OCC)cc1
InChIInChI=1S/C22H23NO5S2/c1-4-27-18-12-10-17(11-13-18)23-30(25,26)21-19(16-8-6-15(3)7-9-16)14-29-20(21)22(24)28-5-2/h6-14,23H,4-5H2,1-3H3
InChIKeyRTSZPDBABCYRGH-UHFFFAOYSA-N
XLogP5.10
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[(4-fluorophenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
CID 42584805
methyl 3-[(4-ethylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
CID 16832133
methyl 3-[(4-carbamoylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
CID 91886918
methyl 3-[(3-ethoxycarbonylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
CID 16956736
methyl 4-(4-methylphenyl)-3-[(4-propan-2-ylphenyl)sulfamoyl]thiophene-2-carboxylate
CID 16832177
4-ethoxy-N-(4-methylphenyl)benzenesulfonamide
CID 925010
methyl 3-[(3-chlorophenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
CID 16832170
ethyl 2-amino-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 703945
methyl 3-[[4-(dimethylamino)phenyl]sulfamoyl]-4-phenylthiophene-2-carboxylate
CID 20944550
methyl 3-[(4-ethoxyphenyl)sulfamoyl]thiophene-2-carboxylate
CID 16831992
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
CID 169371543
4-methyl-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 102747571

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-ethoxyphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(4-ethoxyphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate (CID 50791867) is ethyl 3-[(4-ethoxyphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-ethoxyphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-ethoxyphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate is CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(OCC)cc1.
What is the InChIKey of ethyl 3-[(4-ethoxyphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is RTSZPDBABCYRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S2/c1-4-27-18-12-10-17(11-13-18)23-30(25,26)21-19(16-8-6-15(3)7-9-16)14-29-20(21)22(24)28-5-2/h6-14,23H,4-5H2,1-3H3.
What are the key properties of ethyl 3-[(4-ethoxyphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate?
ethyl 3-[(4-ethoxyphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-ethoxyphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 50791867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).