tert-butyl 3-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]pyrrolidine-1-carboxylate

C15H23BrN4O4S — CID 66820108

IUPACtert-butyl 3-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cc(Br)cnc2N)C1
InChIInChI=1S/C15H23BrN4O4S/c1-15(2,3)24-14(21)20-5-4-10(9-20)7-19-25(22,23)12-6-11(16)8-18-13(12)17/h6,8,10,19H,4-5,7,9H2,1-3H3,(H2,17,18)
InChIKeyDTVQUHWWISTSGT-UHFFFAOYSA-N
MW435.34 g/mol
LogP1.96
Rot. Bonds4

About tert-butyl 3-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 66820108) has the molecular formula C15H23BrN4O4S and a molecular weight of 435.34 g/mol. Its IUPAC name is tert-butyl 3-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID66820108
Molecular FormulaC15H23BrN4O4S
Molecular Weight435.34 g/mol
Exact Mass434.06
IUPAC Nametert-butyl 3-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cc(Br)cnc2N)C1
InChIInChI=1S/C15H23BrN4O4S/c1-15(2,3)24-14(21)20-5-4-10(9-20)7-19-25(22,23)12-6-11(16)8-18-13(12)17/h6,8,10,19H,4-5,7,9H2,1-3H3,(H2,17,18)
InChIKeyDTVQUHWWISTSGT-UHFFFAOYSA-N
XLogP1.96
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]pyrrolidine-1-carboxylate (CID 66820108) is tert-butyl 3-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cc(Br)cnc2N)C1.
What is the InChIKey of tert-butyl 3-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is DTVQUHWWISTSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O4S/c1-15(2,3)24-14(21)20-5-4-10(9-20)7-19-25(22,23)12-6-11(16)8-18-13(12)17/h6,8,10,19H,4-5,7,9H2,1-3H3,(H2,17,18).
What are the key properties of tert-butyl 3-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 435.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66820108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).