ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate

C17H26N4O5S — CID 3242023

IUPACethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1
InChIInChI=1S/C17H26N4O5S/c1-3-26-17(23)20-10-8-19(9-11-20)16(22)15-12-14(13-18(15)2)27(24,25)21-6-4-5-7-21/h12-13H,3-11H2,1-2H3
InChIKeyNRXBQIFMJCPBKL-UHFFFAOYSA-N
MW398.49 g/mol
LogP0.72
Rot. Bonds4

About ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate

ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate (PubChem CID 3242023) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate
PubChem CID3242023
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC Nameethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1
InChIInChI=1S/C17H26N4O5S/c1-3-26-17(23)20-10-8-19(9-11-20)16(22)15-12-14(13-18(15)2)27(24,25)21-6-4-5-7-21/h12-13H,3-11H2,1-2H3
InChIKeyNRXBQIFMJCPBKL-UHFFFAOYSA-N
XLogP0.72
TPSA92.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate (CID 3242023) is ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1.
What is the InChIKey of ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is NRXBQIFMJCPBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-3-26-17(23)20-10-8-19(9-11-20)16(22)15-12-14(13-18(15)2)27(24,25)21-6-4-5-7-21/h12-13H,3-11H2,1-2H3.
What are the key properties of ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate?
ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 3242023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).