ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methyl-4-(methylcarbamoyl)thiophene-2-carboxylate

C23H22ClN3O6S2 — CID 121041238

IUPACethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methyl-4-(methylcarbamoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)c(C(=O)NC)c1C
InChIInChI=1S/C23H22ClN3O6S2/c1-4-33-23(30)19-13(2)18(21(29)25-3)22(34-19)26-20(28)16-7-5-6-8-17(16)27-35(31,32)15-11-9-14(24)10-12-15/h5-12,27H,4H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyCEXQHPRBBROWCS-UHFFFAOYSA-N
MW536.03 g/mol
LogP4.30
Rot. Bonds8

About ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methyl-4-(methylcarbamoyl)thiophene-2-carboxylate

ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methyl-4-(methylcarbamoyl)thiophene-2-carboxylate (PubChem CID 121041238) has the molecular formula C23H22ClN3O6S2 and a molecular weight of 536.03 g/mol. Its IUPAC name is ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methyl-4-(methylcarbamoyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methyl-4-(methylcarbamoyl)thiophene-2-carboxylate
PubChem CID121041238
Molecular FormulaC23H22ClN3O6S2
Molecular Weight536.03 g/mol
Exact Mass535.06
IUPAC Nameethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methyl-4-(methylcarbamoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)c(C(=O)NC)c1C
InChIInChI=1S/C23H22ClN3O6S2/c1-4-33-23(30)19-13(2)18(21(29)25-3)22(34-19)26-20(28)16-7-5-6-8-17(16)27-35(31,32)15-11-9-14(24)10-12-15/h5-12,27H,4H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyCEXQHPRBBROWCS-UHFFFAOYSA-N
XLogP4.30
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.03
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methyl-4-(methylcarbamoyl)thiophene-2-carboxylate with MolForge

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Related Compounds

diethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 121041096
ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 121041239
diethyl 5-[[2-(benzenesulfonamido)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 121040692
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
ethyl N-[2-[[2-(benzenesulfonamido)benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
CID 121040768
ethyl N-[2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 121041243
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 5-(benzenesulfonamido)-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
CID 126063687
ethyl 5-[[2-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]thiophene-2-carboxylate
CID 2327272
ethyl 2-[(2-fluorobenzoyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 17410751
ethyl 3-[[2-(benzenesulfonamido)benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 121040693

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methyl-4-(methylcarbamoyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methyl-4-(methylcarbamoyl)thiophene-2-carboxylate (CID 121041238) is ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methyl-4-(methylcarbamoyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methyl-4-(methylcarbamoyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methyl-4-(methylcarbamoyl)thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)c(C(=O)NC)c1C.
What is the InChIKey of ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methyl-4-(methylcarbamoyl)thiophene-2-carboxylate?
The InChIKey is CEXQHPRBBROWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O6S2/c1-4-33-23(30)19-13(2)18(21(29)25-3)22(34-19)26-20(28)16-7-5-6-8-17(16)27-35(31,32)15-11-9-14(24)10-12-15/h5-12,27H,4H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methyl-4-(methylcarbamoyl)thiophene-2-carboxylate?
ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methyl-4-(methylcarbamoyl)thiophene-2-carboxylate has a molecular weight of 536.03 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methyl-4-(methylcarbamoyl)thiophene-2-carboxylate is sourced from PubChem (CID 121041238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).