ethyl 1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-4-carboxylate

C16H23BrN4O5S — CID 24791903

IUPACethyl 1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)CC1
InChIInChI=1S/C16H23BrN4O5S/c1-2-26-16(23)11-4-7-21(8-5-11)14(22)3-6-20-27(24,25)13-9-12(17)10-19-15(13)18/h9-11,20H,2-8H2,1H3,(H2,18,19)
InChIKeyAQJHGJCOGUMRJH-UHFFFAOYSA-N
MW463.35 g/mol
LogP0.90
Rot. Bonds7

About ethyl 1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-4-carboxylate

ethyl 1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-4-carboxylate (PubChem CID 24791903) has the molecular formula C16H23BrN4O5S and a molecular weight of 463.35 g/mol. Its IUPAC name is ethyl 1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-4-carboxylate
PubChem CID24791903
Molecular FormulaC16H23BrN4O5S
Molecular Weight463.35 g/mol
Exact Mass462.06
IUPAC Nameethyl 1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)CC1
InChIInChI=1S/C16H23BrN4O5S/c1-2-26-16(23)11-4-7-21(8-5-11)14(22)3-6-20-27(24,25)13-9-12(17)10-19-15(13)18/h9-11,20H,2-8H2,1H3,(H2,18,19)
InChIKeyAQJHGJCOGUMRJH-UHFFFAOYSA-N
XLogP0.90
TPSA131.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-4-carboxylate (CID 24791903) is ethyl 1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)CC1.
What is the InChIKey of ethyl 1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-4-carboxylate?
The InChIKey is AQJHGJCOGUMRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O5S/c1-2-26-16(23)11-4-7-21(8-5-11)14(22)3-6-20-27(24,25)13-9-12(17)10-19-15(13)18/h9-11,20H,2-8H2,1H3,(H2,18,19).
What are the key properties of ethyl 1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-4-carboxylate?
ethyl 1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-4-carboxylate has a molecular weight of 463.35 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 24791903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).