ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-1-[(4-methylphenyl)sulfonylamino]pyrrole-3-carboxylate

C22H23ClN2O4S — CID 15329045

IUPACethyl 5-[(4-chlorophenyl)methyl]-2-methyl-1-[(4-methylphenyl)sulfonylamino]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(Cl)cc2)n(NS(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C22H23ClN2O4S/c1-4-29-22(26)21-14-19(13-17-7-9-18(23)10-8-17)25(16(21)3)24-30(27,28)20-11-5-15(2)6-12-20/h5-12,14,24H,4,13H2,1-3H3
InChIKeyWSSUXCMFAGBOHG-UHFFFAOYSA-N
MW446.96 g/mol
LogP4.46
Rot. Bonds7

About ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-1-[(4-methylphenyl)sulfonylamino]pyrrole-3-carboxylate

ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-1-[(4-methylphenyl)sulfonylamino]pyrrole-3-carboxylate (PubChem CID 15329045) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-1-[(4-methylphenyl)sulfonylamino]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-chlorophenyl)methyl]-2-methyl-1-[(4-methylphenyl)sulfonylamino]pyrrole-3-carboxylate
PubChem CID15329045
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Nameethyl 5-[(4-chlorophenyl)methyl]-2-methyl-1-[(4-methylphenyl)sulfonylamino]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(Cl)cc2)n(NS(=O)(=O)c2ccc(C)cc2)c1C
InChIInChI=1S/C22H23ClN2O4S/c1-4-29-22(26)21-14-19(13-17-7-9-18(23)10-8-17)25(16(21)3)24-30(27,28)20-11-5-15(2)6-12-20/h5-12,14,24H,4,13H2,1-3H3
InChIKeyWSSUXCMFAGBOHG-UHFFFAOYSA-N
XLogP4.46
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 139957908
ethyl 5-[(4-chlorophenyl)sulfonylamino]-2-hydroxybenzoate
CID 1228409
ethyl 5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 150114167
ethyl 5-methyl-1-[(4-methylphenyl)sulfonylamino]triazole-4-carboxylate
CID 44603089
ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]benzoate
CID 12945833
ethyl 2-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 24777338
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
ethyl 2-amino-4-methyl-1-[(4-methylphenyl)sulfonylamino]pyrrole-3-carboxylate
CID 25045668
ethyl 1-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)sulfonylamino]imidazole-4-carboxylate
CID 11496184
(4-chlorophenyl)methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18125487
ethyl 4-[[2-[(4-chlorophenyl)methoxy]-2-oxoethyl]sulfamoyl]benzoate
CID 7725585
ethyl (Z)-3-(2,4-dichlorophenyl)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 134933796

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-1-[(4-methylphenyl)sulfonylamino]pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-1-[(4-methylphenyl)sulfonylamino]pyrrole-3-carboxylate (CID 15329045) is ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-1-[(4-methylphenyl)sulfonylamino]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-1-[(4-methylphenyl)sulfonylamino]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-1-[(4-methylphenyl)sulfonylamino]pyrrole-3-carboxylate is CCOC(=O)c1cc(Cc2ccc(Cl)cc2)n(NS(=O)(=O)c2ccc(C)cc2)c1C.
What is the InChIKey of ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-1-[(4-methylphenyl)sulfonylamino]pyrrole-3-carboxylate?
The InChIKey is WSSUXCMFAGBOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-4-29-22(26)21-14-19(13-17-7-9-18(23)10-8-17)25(16(21)3)24-30(27,28)20-11-5-15(2)6-12-20/h5-12,14,24H,4,13H2,1-3H3.
What are the key properties of ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-1-[(4-methylphenyl)sulfonylamino]pyrrole-3-carboxylate?
ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-1-[(4-methylphenyl)sulfonylamino]pyrrole-3-carboxylate has a molecular weight of 446.96 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-chlorophenyl)methyl]-2-methyl-1-[(4-methylphenyl)sulfonylamino]pyrrole-3-carboxylate is sourced from PubChem (CID 15329045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).