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

C15H22BrN5O5S — CID 3236953

IUPACethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)CC1
InChIInChI=1S/C15H22BrN5O5S/c1-2-26-15(23)21-7-5-20(6-8-21)13(22)3-4-19-27(24,25)12-9-11(16)10-18-14(12)17/h9-10,19H,2-8H2,1H3,(H2,17,18)
InChIKeyRTEWWCFLEMCOCH-UHFFFAOYSA-N
MW464.34 g/mol
LogP0.40
Rot. Bonds6

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

ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperazine-1-carboxylate (PubChem CID 3236953) has the molecular formula C15H22BrN5O5S and a molecular weight of 464.34 g/mol. Its IUPAC name is ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
PubChem CID3236953
Molecular FormulaC15H22BrN5O5S
Molecular Weight464.34 g/mol
Exact Mass463.05
IUPAC Nameethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)CC1
InChIInChI=1S/C15H22BrN5O5S/c1-2-26-15(23)21-7-5-20(6-8-21)13(22)3-4-19-27(24,25)12-9-11(16)10-18-14(12)17/h9-10,19H,2-8H2,1H3,(H2,17,18)
InChIKeyRTEWWCFLEMCOCH-UHFFFAOYSA-N
XLogP0.40
TPSA134.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperazine-1-carboxylate (CID 3236953) is ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)CC1.
What is the InChIKey of ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperazine-1-carboxylate?
The InChIKey is RTEWWCFLEMCOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN5O5S/c1-2-26-15(23)21-7-5-20(6-8-21)13(22)3-4-19-27(24,25)12-9-11(16)10-18-14(12)17/h9-10,19H,2-8H2,1H3,(H2,17,18).
What are the key properties of ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperazine-1-carboxylate has a molecular weight of 464.34 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 3236953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).