diethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate

C24H23ClN2O7S2 — CID 121041096

IUPACdiethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H23ClN2O7S2/c1-4-33-23(29)19-14(3)20(24(30)34-5-2)35-22(19)26-21(28)17-8-6-7-9-18(17)27-36(31,32)16-12-10-15(25)11-13-16/h6-13,27H,4-5H2,1-3H3,(H,26,28)
InChIKeyAHYNYKATXNECFX-UHFFFAOYSA-N
MW551.04 g/mol
LogP5.12
Rot. Bonds9

About diethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 121041096) has the molecular formula C24H23ClN2O7S2 and a molecular weight of 551.04 g/mol. Its IUPAC name is diethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID121041096
Molecular FormulaC24H23ClN2O7S2
Molecular Weight551.04 g/mol
Exact Mass550.06
IUPAC Namediethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C24H23ClN2O7S2/c1-4-33-23(29)19-14(3)20(24(30)34-5-2)35-22(19)26-21(28)17-8-6-7-9-18(17)27-36(31,32)16-12-10-15(25)11-13-16/h6-13,27H,4-5H2,1-3H3,(H,26,28)
InChIKeyAHYNYKATXNECFX-UHFFFAOYSA-N
XLogP5.12
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.04
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methyl-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 121041238
diethyl 5-[[2-(benzenesulfonamido)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 121040692
ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 121041239
diethyl 5-[[5-bromo-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3123952
ethyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 121041079
3-O-ethyl 6-O-methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993474
ethyl N-[2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 121041243
ethyl N-[2-[[2-(benzenesulfonamido)benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
CID 121040768
diethyl 5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1115915
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
diethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4564046
ethyl 5-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]thiophene-2-carboxylate
CID 2327272

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 121041096) is diethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is AHYNYKATXNECFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O7S2/c1-4-33-23(29)19-14(3)20(24(30)34-5-2)35-22(19)26-21(28)17-8-6-7-9-18(17)27-36(31,32)16-12-10-15(25)11-13-16/h6-13,27H,4-5H2,1-3H3,(H,26,28).
What are the key properties of diethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 551.04 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 121041096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).