ethyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate

C12H17BrN4O4S — CID 3236503

IUPACethyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cc(Br)cnc2N)CC1
InChIInChI=1S/C12H17BrN4O4S/c1-2-21-12(18)16-3-5-17(6-4-16)22(19,20)10-7-9(13)8-15-11(10)14/h7-8H,2-6H2,1H3,(H2,14,15)
InChIKeyUFCMRYPMHXPUCJ-UHFFFAOYSA-N
MW393.26 g/mol
LogP0.89
Rot. Bonds3

About ethyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate

ethyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate (PubChem CID 3236503) has the molecular formula C12H17BrN4O4S and a molecular weight of 393.26 g/mol. Its IUPAC name is ethyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
PubChem CID3236503
Molecular FormulaC12H17BrN4O4S
Molecular Weight393.26 g/mol
Exact Mass392.02
IUPAC Nameethyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2cc(Br)cnc2N)CC1
InChIInChI=1S/C12H17BrN4O4S/c1-2-21-12(18)16-3-5-17(6-4-16)22(19,20)10-7-9(13)8-15-11(10)14/h7-8H,2-6H2,1H3,(H2,14,15)
InChIKeyUFCMRYPMHXPUCJ-UHFFFAOYSA-N
XLogP0.89
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]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-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate (CID 3236503) is ethyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2cc(Br)cnc2N)CC1.
What is the InChIKey of ethyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate?
The InChIKey is UFCMRYPMHXPUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O4S/c1-2-21-12(18)16-3-5-17(6-4-16)22(19,20)10-7-9(13)8-15-11(10)14/h7-8H,2-6H2,1H3,(H2,14,15).
What are the key properties of ethyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate?
ethyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate has a molecular weight of 393.26 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate is sourced from PubChem (CID 3236503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).