ethyl 2,5-dimethyl-4-[methyl-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-1H-pyrrole-3-carboxylate

C22H29N3O5S — CID 20938680

IUPACethyl 2,5-dimethyl-4-[methyl-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)N1CCC(c2ccccc2)C1
InChIInChI=1S/C22H29N3O5S/c1-5-30-22(27)20-15(2)23-16(3)21(20)31(28,29)24(4)14-19(26)25-12-11-18(13-25)17-9-7-6-8-10-17/h6-10,18,23H,5,11-14H2,1-4H3
InChIKeyHSCYKRGCESRFTN-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.44
Rot. Bonds7

About ethyl 2,5-dimethyl-4-[methyl-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[methyl-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 20938680) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[methyl-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[methyl-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-1H-pyrrole-3-carboxylate
PubChem CID20938680
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Nameethyl 2,5-dimethyl-4-[methyl-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)N1CCC(c2ccccc2)C1
InChIInChI=1S/C22H29N3O5S/c1-5-30-22(27)20-15(2)23-16(3)21(20)31(28,29)24(4)14-19(26)25-12-11-18(13-25)17-9-7-6-8-10-17/h6-10,18,23H,5,11-14H2,1-4H3
InChIKeyHSCYKRGCESRFTN-UHFFFAOYSA-N
XLogP2.44
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2,5-dimethyl-4-[methyl-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

Ethyl 4-({3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-YL}sulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 16033596
ethyl 2,5-dimethyl-4-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)-1H-pyrrole-3-carboxylate
CID 16023251
Ethyl 4-[({[(3-bromophenyl)methyl]carbamoyl}methyl)(methyl)sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 16025343
ethyl 4-({4-[(2-ethylphenyl)carbamoyl]piperidin-1-yl}sulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 16025410
Ethyl 4-[({[(2-chlorophenyl)methyl]carbamoyl}methyl)sulfamoyl]-1,2,5-trimethyl-1H-pyrrole-3-carboxylate
CID 16033382
Ethyl 1,2,5-trimethyl-4-[({[(4-methylphenyl)methyl]carbamoyl}methyl)sulfamoyl]-1H-pyrrole-3-carboxylate
CID 16033386
Ethyl 4-({4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-YL}sulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 16033479
Ethyl 2,5-dimethyl-4-({4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]piperidin-1-YL}sulfonyl)-1H-pyrrole-3-carboxylate
CID 16033499
Ethyl 4-({3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-YL}sulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 16033594
Ethyl 4-({[(4-acetylphenyl)carbamoyl]methyl}(methyl)sulfamoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 16034746
ethyl 2,5-dimethyl-4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-1H-pyrrole-3-carboxylate
CID 20923388
Ethyl 4-({2-[4-(2-fluorophenyl)piperazin-1-YL]ethyl}sulfamoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20923416

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[methyl-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[methyl-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-1H-pyrrole-3-carboxylate (CID 20938680) is ethyl 2,5-dimethyl-4-[methyl-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[methyl-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[methyl-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)N1CCC(c2ccccc2)C1.
What is the InChIKey of ethyl 2,5-dimethyl-4-[methyl-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is HSCYKRGCESRFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-5-30-22(27)20-15(2)23-16(3)21(20)31(28,29)24(4)14-19(26)25-12-11-18(13-25)17-9-7-6-8-10-17/h6-10,18,23H,5,11-14H2,1-4H3.
What are the key properties of ethyl 2,5-dimethyl-4-[methyl-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[methyl-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[methyl-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]sulfamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20938680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).