2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinatoamino)amino]piperidin-1-yl]sulfonylpyridine

C15H23BrN5O6S2- — CID 66820097

IUPAC2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinatoamino)amino]piperidin-1-yl]sulfonylpyridine
SMILESCC(C)(C)OC(=O)N(NS(=O)[O-])C1CCN(S(=O)(=O)c2cc(Br)cnc2N)CC1
InChIInChI=1S/C15H24BrN5O6S2/c1-15(2,3)27-14(22)21(19-28(23)24)11-4-6-20(7-5-11)29(25,26)12-8-10(16)9-18-13(12)17/h8-9,11,19H,4-7H2,1-3H3,(H2,17,18)(H,23,24)/p-1
InChIKeyWKIVDWAVIDLJFN-UHFFFAOYSA-M
MW513.42 g/mol
LogP1.12
Rot. Bonds5

About 2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinatoamino)amino]piperidin-1-yl]sulfonylpyridine

2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinatoamino)amino]piperidin-1-yl]sulfonylpyridine (PubChem CID 66820097) has the molecular formula C15H23BrN5O6S2- and a molecular weight of 513.42 g/mol. Its IUPAC name is 2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinatoamino)amino]piperidin-1-yl]sulfonylpyridine.

Molecular Properties

Compound Name2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinatoamino)amino]piperidin-1-yl]sulfonylpyridine
PubChem CID66820097
Molecular FormulaC15H23BrN5O6S2-
Molecular Weight513.42 g/mol
Exact Mass512.03
IUPAC Name2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinatoamino)amino]piperidin-1-yl]sulfonylpyridine
SMILESCC(C)(C)OC(=O)N(NS(=O)[O-])C1CCN(S(=O)(=O)c2cc(Br)cnc2N)CC1
InChIInChI=1S/C15H24BrN5O6S2/c1-15(2,3)27-14(22)21(19-28(23)24)11-4-6-20(7-5-11)29(25,26)12-8-10(16)9-18-13(12)17/h8-9,11,19H,4-7H2,1-3H3,(H2,17,18)(H,23,24)/p-1
InChIKeyWKIVDWAVIDLJFN-UHFFFAOYSA-M
XLogP1.12
TPSA157.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinatoamino)amino]piperidin-1-yl]sulfonylpyridine?
The IUPAC name of 2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinatoamino)amino]piperidin-1-yl]sulfonylpyridine (CID 66820097) is 2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinatoamino)amino]piperidin-1-yl]sulfonylpyridine.
What is the SMILES notation for 2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinatoamino)amino]piperidin-1-yl]sulfonylpyridine?
The canonical SMILES for 2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinatoamino)amino]piperidin-1-yl]sulfonylpyridine is CC(C)(C)OC(=O)N(NS(=O)[O-])C1CCN(S(=O)(=O)c2cc(Br)cnc2N)CC1.
What is the InChIKey of 2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinatoamino)amino]piperidin-1-yl]sulfonylpyridine?
The InChIKey is WKIVDWAVIDLJFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H24BrN5O6S2/c1-15(2,3)27-14(22)21(19-28(23)24)11-4-6-20(7-5-11)29(25,26)12-8-10(16)9-18-13(12)17/h8-9,11,19H,4-7H2,1-3H3,(H2,17,18)(H,23,24)/p-1.
What are the key properties of 2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinatoamino)amino]piperidin-1-yl]sulfonylpyridine?
2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinatoamino)amino]piperidin-1-yl]sulfonylpyridine has a molecular weight of 513.42 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinatoamino)amino]piperidin-1-yl]sulfonylpyridine is sourced from PubChem (CID 66820097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).