tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-N-sulfamoylcarbamate

C15H24BrN5O6S2 — CID 66820096

IUPACtert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-N-sulfamoylcarbamate
SMILESCC(C)(C)OC(=O)N(C1CCN(S(=O)(=O)c2cc(Br)cnc2N)CC1)S(N)(=O)=O
InChIInChI=1S/C15H24BrN5O6S2/c1-15(2,3)27-14(22)21(29(18,25)26)11-4-6-20(7-5-11)28(23,24)12-8-10(16)9-19-13(12)17/h8-9,11H,4-7H2,1-3H3,(H2,17,19)(H2,18,25,26)
InChIKeyHLPZCVACEOBOMA-UHFFFAOYSA-N
MW514.42 g/mol
LogP1.02
Rot. Bonds4

About tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-N-sulfamoylcarbamate

tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-N-sulfamoylcarbamate (PubChem CID 66820096) has the molecular formula C15H24BrN5O6S2 and a molecular weight of 514.42 g/mol. Its IUPAC name is tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-N-sulfamoylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-N-sulfamoylcarbamate
PubChem CID66820096
Molecular FormulaC15H24BrN5O6S2
Molecular Weight514.42 g/mol
Exact Mass513.04
IUPAC Nametert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-N-sulfamoylcarbamate
SMILESCC(C)(C)OC(=O)N(C1CCN(S(=O)(=O)c2cc(Br)cnc2N)CC1)S(N)(=O)=O
InChIInChI=1S/C15H24BrN5O6S2/c1-15(2,3)27-14(22)21(29(18,25)26)11-4-6-20(7-5-11)28(23,24)12-8-10(16)9-19-13(12)17/h8-9,11H,4-7H2,1-3H3,(H2,17,19)(H2,18,25,26)
InChIKeyHLPZCVACEOBOMA-UHFFFAOYSA-N
XLogP1.02
TPSA165.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.42
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-N-sulfamoylcarbamate?
The IUPAC name of tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-N-sulfamoylcarbamate (CID 66820096) is tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-N-sulfamoylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-N-sulfamoylcarbamate?
The canonical SMILES for tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-N-sulfamoylcarbamate is CC(C)(C)OC(=O)N(C1CCN(S(=O)(=O)c2cc(Br)cnc2N)CC1)S(N)(=O)=O.
What is the InChIKey of tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-N-sulfamoylcarbamate?
The InChIKey is HLPZCVACEOBOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN5O6S2/c1-15(2,3)27-14(22)21(29(18,25)26)11-4-6-20(7-5-11)28(23,24)12-8-10(16)9-19-13(12)17/h8-9,11H,4-7H2,1-3H3,(H2,17,19)(H2,18,25,26).
What are the key properties of tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-N-sulfamoylcarbamate?
tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-N-sulfamoylcarbamate has a molecular weight of 514.42 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-N-sulfamoylcarbamate is sourced from PubChem (CID 66820096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).