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

C22H21NO6S2 — CID 16956736

IUPACmethyl 3-[(3-ethoxycarbonylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2c(-c3ccc(C)cc3)csc2C(=O)OC)c1
InChIInChI=1S/C22H21NO6S2/c1-4-29-21(24)16-6-5-7-17(12-16)23-31(26,27)20-18(13-30-19(20)22(25)28-3)15-10-8-14(2)9-11-15/h5-13,23H,4H2,1-3H3
InChIKeySJEYWTQRGMVEKW-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.49
Rot. Bonds7

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

methyl 3-[(3-ethoxycarbonylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 16956736) has the molecular formula C22H21NO6S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is methyl 3-[(3-ethoxycarbonylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-ethoxycarbonylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID16956736
Molecular FormulaC22H21NO6S2
Molecular Weight459.55 g/mol
Exact Mass459.08
IUPAC Namemethyl 3-[(3-ethoxycarbonylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2c(-c3ccc(C)cc3)csc2C(=O)OC)c1
InChIInChI=1S/C22H21NO6S2/c1-4-29-21(24)16-6-5-7-17(12-16)23-31(26,27)20-18(13-30-19(20)22(25)28-3)15-10-8-14(2)9-11-15/h5-13,23H,4H2,1-3H3
InChIKeySJEYWTQRGMVEKW-UHFFFAOYSA-N
XLogP4.49
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[(3-chlorophenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
CID 16832170
methyl 3-[(4-carbamoylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
CID 91886918
methyl 3-[(4-ethylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
CID 16832133
ethyl 3-[(4-fluorophenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
CID 42584805
ethyl 3-[(4-ethoxyphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate
CID 50791867
ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 19683974
methyl 4-(4-methylphenyl)-3-[(4-propan-2-ylphenyl)sulfamoyl]thiophene-2-carboxylate
CID 16832177
methyl 3-[[4-(dimethylamino)phenyl]sulfamoyl]-4-phenylthiophene-2-carboxylate
CID 20944550
sodium N-(3-ethoxycarbonylphenyl)sulfamate
CID 23679809
ethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate
CID 8823795
ethyl 3-[(2-bromophenyl)sulfonylamino]benzoate
CID 8823790
ethyl 3-[(4-propan-2-ylphenyl)sulfonylamino]benzoate
CID 8823779

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-ethoxycarbonylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3-ethoxycarbonylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate (CID 16956736) is methyl 3-[(3-ethoxycarbonylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-ethoxycarbonylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3-ethoxycarbonylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate is CCOC(=O)c1cccc(NS(=O)(=O)c2c(-c3ccc(C)cc3)csc2C(=O)OC)c1.
What is the InChIKey of methyl 3-[(3-ethoxycarbonylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is SJEYWTQRGMVEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S2/c1-4-29-21(24)16-6-5-7-17(12-16)23-31(26,27)20-18(13-30-19(20)22(25)28-3)15-10-8-14(2)9-11-15/h5-13,23H,4H2,1-3H3.
What are the key properties of methyl 3-[(3-ethoxycarbonylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate?
methyl 3-[(3-ethoxycarbonylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-ethoxycarbonylphenyl)sulfamoyl]-4-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 16956736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).