methyl 3-[(4-ethylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate

C21H21NO4S2 — CID 16832133

IUPACmethyl 3-[(4-ethylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
SMILESCCc1ccc(NS(=O)(=O)c2c(-c3ccc(C)cc3)csc2C(=O)OC)cc1
InChIInChI=1S/C21H21NO4S2/c1-4-15-7-11-17(12-8-15)22-28(24,25)20-18(13-27-19(20)21(23)26-3)16-9-5-14(2)6-10-16/h5-13,22H,4H2,1-3H3
InChIKeyPAODYWBLIAETQB-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.87
Rot. Bonds6

About methyl 3-[(4-ethylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate

methyl 3-[(4-ethylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 16832133) has the molecular formula C21H21NO4S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is methyl 3-[(4-ethylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-ethylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID16832133
Molecular FormulaC21H21NO4S2
Molecular Weight415.54 g/mol
Exact Mass415.09
IUPAC Namemethyl 3-[(4-ethylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
SMILESCCc1ccc(NS(=O)(=O)c2c(-c3ccc(C)cc3)csc2C(=O)OC)cc1
InChIInChI=1S/C21H21NO4S2/c1-4-15-7-11-17(12-8-15)22-28(24,25)20-18(13-27-19(20)21(23)26-3)16-9-5-14(2)6-10-16/h5-13,22H,4H2,1-3H3
InChIKeyPAODYWBLIAETQB-UHFFFAOYSA-N
XLogP4.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-ethylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-ethylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate (CID 16832133) is methyl 3-[(4-ethylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-ethylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-ethylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate is CCc1ccc(NS(=O)(=O)c2c(-c3ccc(C)cc3)csc2C(=O)OC)cc1.
What is the InChIKey of methyl 3-[(4-ethylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is PAODYWBLIAETQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S2/c1-4-15-7-11-17(12-8-15)22-28(24,25)20-18(13-27-19(20)21(23)26-3)16-9-5-14(2)6-10-16/h5-13,22H,4H2,1-3H3.
What are the key properties of methyl 3-[(4-ethylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate?
methyl 3-[(4-ethylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 415.54 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-ethylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 16832133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).