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

C15H24BrN5O6S2 — CID 66820098

IUPAC2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinoamino)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)
InChIKeyWKIVDWAVIDLJFN-UHFFFAOYSA-N
MW514.42 g/mol
LogP1.46
Rot. Bonds5

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

2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinoamino)amino]piperidin-1-yl]sulfonylpyridine (PubChem CID 66820098) has the molecular formula C15H24BrN5O6S2 and a molecular weight of 514.42 g/mol. Its IUPAC name is 2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinoamino)amino]piperidin-1-yl]sulfonylpyridine.

Molecular Properties

Compound Name2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinoamino)amino]piperidin-1-yl]sulfonylpyridine
PubChem CID66820098
Molecular FormulaC15H24BrN5O6S2
Molecular Weight514.42 g/mol
Exact Mass513.04
IUPAC Name2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinoamino)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)
InChIKeyWKIVDWAVIDLJFN-UHFFFAOYSA-N
XLogP1.46
TPSA155.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.42
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(sulfinoamino)amino]piperidin-1-yl]sulfonylpyridine?
The IUPAC name of 2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinoamino)amino]piperidin-1-yl]sulfonylpyridine (CID 66820098) is 2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinoamino)amino]piperidin-1-yl]sulfonylpyridine.
What is the SMILES notation for 2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinoamino)amino]piperidin-1-yl]sulfonylpyridine?
The canonical SMILES for 2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinoamino)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-(sulfinoamino)amino]piperidin-1-yl]sulfonylpyridine?
The InChIKey is WKIVDWAVIDLJFN-UHFFFAOYSA-N. 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).
What are the key properties of 2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinoamino)amino]piperidin-1-yl]sulfonylpyridine?
2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinoamino)amino]piperidin-1-yl]sulfonylpyridine has a molecular weight of 514.42 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinoamino)amino]piperidin-1-yl]sulfonylpyridine is sourced from PubChem (CID 66820098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).