ethyl 1-methyl-4-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate

C22H29N5O5S — CID 53023628

IUPACethyl 1-methyl-4-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)N2CCN(c3ccccn3)CC2)cn1C
InChIInChI=1S/C22H29N5O5S/c1-3-32-22(29)19-15-17(16-24(19)2)33(30,31)27-10-6-7-18(27)21(28)26-13-11-25(12-14-26)20-8-4-5-9-23-20/h4-5,8-9,15-16,18H,3,6-7,10-14H2,1-2H3
InChIKeyPTZBGNTWSCWETJ-UHFFFAOYSA-N
MW475.57 g/mol
LogP1.10
Rot. Bonds6

About ethyl 1-methyl-4-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate

ethyl 1-methyl-4-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate (PubChem CID 53023628) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is ethyl 1-methyl-4-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
PubChem CID53023628
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Nameethyl 1-methyl-4-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)N2CCN(c3ccccn3)CC2)cn1C
InChIInChI=1S/C22H29N5O5S/c1-3-32-22(29)19-15-17(16-24(19)2)33(30,31)27-10-6-7-18(27)21(28)26-13-11-25(12-14-26)20-8-4-5-9-23-20/h4-5,8-9,15-16,18H,3,6-7,10-14H2,1-2H3
InChIKeyPTZBGNTWSCWETJ-UHFFFAOYSA-N
XLogP1.10
TPSA105.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-methyl-4-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 1-methyl-4-[2-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 50760381
ethyl 4-[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052107
ethyl 4-[(2S)-2-(cyclohexylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93065169
ethyl 4-[2-(cyclopropylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53004035
ethyl 4-[(2S)-2-[(4-ethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052673
ethyl 4-[2-[(3-acetylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052102
ethyl 4-[2-[ethyl-(3-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052097
ethyl 4-[2-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052099
ethyl 4-[(2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93052654
ethyl 4-[(2R)-2-[(3-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 95063693
methyl 1-methyl-4-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 53004018
ethyl 4-[2-[(3-chloro-4-methylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53023623

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate (CID 53023628) is ethyl 1-methyl-4-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)N2CCN(c3ccccn3)CC2)cn1C.
What is the InChIKey of ethyl 1-methyl-4-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate?
The InChIKey is PTZBGNTWSCWETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-3-32-22(29)19-15-17(16-24(19)2)33(30,31)27-10-6-7-18(27)21(28)26-13-11-25(12-14-26)20-8-4-5-9-23-20/h4-5,8-9,15-16,18H,3,6-7,10-14H2,1-2H3.
What are the key properties of ethyl 1-methyl-4-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate?
ethyl 1-methyl-4-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate is sourced from PubChem (CID 53023628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).