ethyl 4-[[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfamoyl]-2-(4-chlorophenyl)-5-methyl-1-phenylpyrrole-3-carboxylate

C31H31Cl2N3O5S — CID 10168145

IUPACethyl 4-[[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfamoyl]-2-(4-chlorophenyl)-5-methyl-1-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)c(C)n(-c2ccccc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C31H31Cl2N3O5S/c1-4-40-31(37)28-29(21-10-12-22(32)13-11-21)36(24-8-6-5-7-9-24)20(2)30(28)42(38,39)34-23-14-15-26(33)27(18-23)41-25-16-17-35(3)19-25/h5-15,18,25,34H,4,16-17,19H2,1-3H3/t25-/m1/s1
InChIKeyWDHMZLYOCYNVMK-RUZDIDTESA-N
MW628.58 g/mol
LogP6.82
Rot. Bonds9

About ethyl 4-[[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfamoyl]-2-(4-chlorophenyl)-5-methyl-1-phenylpyrrole-3-carboxylate

ethyl 4-[[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfamoyl]-2-(4-chlorophenyl)-5-methyl-1-phenylpyrrole-3-carboxylate (PubChem CID 10168145) has the molecular formula C31H31Cl2N3O5S and a molecular weight of 628.58 g/mol. Its IUPAC name is ethyl 4-[[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfamoyl]-2-(4-chlorophenyl)-5-methyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfamoyl]-2-(4-chlorophenyl)-5-methyl-1-phenylpyrrole-3-carboxylate
PubChem CID10168145
Molecular FormulaC31H31Cl2N3O5S
Molecular Weight628.58 g/mol
Exact Mass627.14
IUPAC Nameethyl 4-[[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfamoyl]-2-(4-chlorophenyl)-5-methyl-1-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)c(C)n(-c2ccccc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C31H31Cl2N3O5S/c1-4-40-31(37)28-29(21-10-12-22(32)13-11-21)36(24-8-6-5-7-9-24)20(2)30(28)42(38,39)34-23-14-15-26(33)27(18-23)41-25-16-17-35(3)19-25/h5-15,18,25,34H,4,16-17,19H2,1-3H3/t25-/m1/s1
InChIKeyWDHMZLYOCYNVMK-RUZDIDTESA-N
XLogP6.82
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.58
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfamoyl]-2-(4-chlorophenyl)-5-methyl-1-phenylpyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfamoyl]-2-(4-chlorophenyl)-5-methyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfamoyl]-2-(4-chlorophenyl)-5-methyl-1-phenylpyrrole-3-carboxylate (CID 10168145) is ethyl 4-[[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfamoyl]-2-(4-chlorophenyl)-5-methyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfamoyl]-2-(4-chlorophenyl)-5-methyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfamoyl]-2-(4-chlorophenyl)-5-methyl-1-phenylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)c(C)n(-c2ccccc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-[[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfamoyl]-2-(4-chlorophenyl)-5-methyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is WDHMZLYOCYNVMK-RUZDIDTESA-N. The full InChI is InChI=1S/C31H31Cl2N3O5S/c1-4-40-31(37)28-29(21-10-12-22(32)13-11-21)36(24-8-6-5-7-9-24)20(2)30(28)42(38,39)34-23-14-15-26(33)27(18-23)41-25-16-17-35(3)19-25/h5-15,18,25,34H,4,16-17,19H2,1-3H3/t25-/m1/s1.
What are the key properties of ethyl 4-[[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfamoyl]-2-(4-chlorophenyl)-5-methyl-1-phenylpyrrole-3-carboxylate?
ethyl 4-[[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfamoyl]-2-(4-chlorophenyl)-5-methyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 628.58 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]sulfamoyl]-2-(4-chlorophenyl)-5-methyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 10168145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).