ethyl 4-[2-[(4-chlorophenyl)sulfonyl-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C20H23ClN2O5S — CID 46130703

IUPACethyl 4-[2-[(4-chlorophenyl)sulfonyl-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(C2CC2)S(=O)(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C20H23ClN2O5S/c1-4-28-20(25)19-12(2)18(13(3)22-19)17(24)11-23(15-7-8-15)29(26,27)16-9-5-14(21)6-10-16/h5-6,9-10,15,22H,4,7-8,11H2,1-3H3
InChIKeyJICPACRJKYOXEG-UHFFFAOYSA-N
MW438.93 g/mol
LogP3.50
Rot. Bonds8

About ethyl 4-[2-[(4-chlorophenyl)sulfonyl-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-[(4-chlorophenyl)sulfonyl-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 46130703) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is ethyl 4-[2-[(4-chlorophenyl)sulfonyl-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-chlorophenyl)sulfonyl-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID46130703
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Nameethyl 4-[2-[(4-chlorophenyl)sulfonyl-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(C2CC2)S(=O)(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C20H23ClN2O5S/c1-4-28-20(25)19-12(2)18(13(3)22-19)17(24)11-23(15-7-8-15)29(26,27)16-9-5-14(21)6-10-16/h5-6,9-10,15,22H,4,7-8,11H2,1-3H3
InChIKeyJICPACRJKYOXEG-UHFFFAOYSA-N
XLogP3.50
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-[benzenesulfonyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42666842
ethyl 4-[2-[benzenesulfonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42670618
ethyl 4-[[cyclohexyl-(4-fluorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091919
ethyl 4-[[(4-bromophenyl)sulfonyl-cyclohexylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091932
ethyl 4-[2-[cyclopropyl(ethylcarbamoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671153
ethyl 4-[[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091930
ethyl 4-[2-[[3,5-bis(trifluoromethyl)benzoyl]-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46130568
ethyl 4-[2-[tert-butylcarbamoyl(cyclopropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671151
ethyl 4-[2-[cyclopropyl-[(2,3-dimethylphenyl)carbamoyl]amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42666784
4-O-[(4-chlorophenyl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198663
ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091941
ethyl 2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetate
CID 61384357

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-chlorophenyl)sulfonyl-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-chlorophenyl)sulfonyl-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 46130703) is ethyl 4-[2-[(4-chlorophenyl)sulfonyl-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-chlorophenyl)sulfonyl-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-chlorophenyl)sulfonyl-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CN(C2CC2)S(=O)(=O)c2ccc(Cl)cc2)c1C.
What is the InChIKey of ethyl 4-[2-[(4-chlorophenyl)sulfonyl-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is JICPACRJKYOXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-4-28-20(25)19-12(2)18(13(3)22-19)17(24)11-23(15-7-8-15)29(26,27)16-9-5-14(21)6-10-16/h5-6,9-10,15,22H,4,7-8,11H2,1-3H3.
What are the key properties of ethyl 4-[2-[(4-chlorophenyl)sulfonyl-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[(4-chlorophenyl)sulfonyl-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 438.93 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-chlorophenyl)sulfonyl-cyclopropylamino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 46130703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).