ethyl 2,5-dimethyl-4-(3-phenylpyrrolidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate

C19H24N2O4S — CID 20938485

IUPACethyl 2,5-dimethyl-4-(3-phenylpyrrolidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(c2ccccc2)C1
InChIInChI=1S/C19H24N2O4S/c1-4-25-19(22)17-13(2)20-14(3)18(17)26(23,24)21-11-10-16(12-21)15-8-6-5-7-9-15/h5-9,16,20H,4,10-12H2,1-3H3
InChIKeyJZTJZVMCOZGXKB-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.99
Rot. Bonds5

About ethyl 2,5-dimethyl-4-(3-phenylpyrrolidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-(3-phenylpyrrolidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate (PubChem CID 20938485) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-(3-phenylpyrrolidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-(3-phenylpyrrolidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate
PubChem CID20938485
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Nameethyl 2,5-dimethyl-4-(3-phenylpyrrolidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(c2ccccc2)C1
InChIInChI=1S/C19H24N2O4S/c1-4-25-19(22)17-13(2)20-14(3)18(17)26(23,24)21-11-10-16(12-21)15-8-6-5-7-9-15/h5-9,16,20H,4,10-12H2,1-3H3
InChIKeyJZTJZVMCOZGXKB-UHFFFAOYSA-N
XLogP2.99
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-(3-phenylpyrrolidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-(3-phenylpyrrolidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate (CID 20938485) is ethyl 2,5-dimethyl-4-(3-phenylpyrrolidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-(3-phenylpyrrolidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-(3-phenylpyrrolidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(c2ccccc2)C1.
What is the InChIKey of ethyl 2,5-dimethyl-4-(3-phenylpyrrolidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate?
The InChIKey is JZTJZVMCOZGXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-4-25-19(22)17-13(2)20-14(3)18(17)26(23,24)21-11-10-16(12-21)15-8-6-5-7-9-15/h5-9,16,20H,4,10-12H2,1-3H3.
What are the key properties of ethyl 2,5-dimethyl-4-(3-phenylpyrrolidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-(3-phenylpyrrolidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate has a molecular weight of 376.48 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-(3-phenylpyrrolidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20938485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).