ethyl 4-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)amino]piperidine-1-carboxylate

C18H28N4O5S — CID 3244091

IUPACethyl 4-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1
InChIInChI=1S/C18H28N4O5S/c1-3-27-18(24)21-10-6-14(7-11-21)19-17(23)16-12-15(13-20(16)2)28(25,26)22-8-4-5-9-22/h12-14H,3-11H2,1-2H3,(H,19,23)
InChIKeyMHCBUSUDRQEHLD-UHFFFAOYSA-N
MW412.51 g/mol
LogP1.16
Rot. Bonds5

About ethyl 4-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)amino]piperidine-1-carboxylate

ethyl 4-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 3244091) has the molecular formula C18H28N4O5S and a molecular weight of 412.51 g/mol. Its IUPAC name is ethyl 4-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)amino]piperidine-1-carboxylate
PubChem CID3244091
Molecular FormulaC18H28N4O5S
Molecular Weight412.51 g/mol
Exact Mass412.18
IUPAC Nameethyl 4-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1
InChIInChI=1S/C18H28N4O5S/c1-3-27-18(24)21-10-6-14(7-11-21)19-17(23)16-12-15(13-20(16)2)28(25,26)22-8-4-5-9-22/h12-14H,3-11H2,1-2H3,(H,19,23)
InChIKeyMHCBUSUDRQEHLD-UHFFFAOYSA-N
XLogP1.16
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)amino]piperidine-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)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)amino]piperidine-1-carboxylate (CID 3244091) is ethyl 4-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1.
What is the InChIKey of ethyl 4-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is MHCBUSUDRQEHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5S/c1-3-27-18(24)21-10-6-14(7-11-21)19-17(23)16-12-15(13-20(16)2)28(25,26)22-8-4-5-9-22/h12-14H,3-11H2,1-2H3,(H,19,23).
What are the key properties of ethyl 4-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)amino]piperidine-1-carboxylate?
ethyl 4-[(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 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)amino]piperidine-1-carboxylate is sourced from PubChem (CID 3244091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).