tert-butyl N-[2-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]-2-methylpropyl]carbamate

C14H23BrN4O4S — CID 66820117

IUPACtert-butyl N-[2-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]-2-methylpropyl]carbamate
SMILESCC(C)(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1cc(Br)cnc1N
InChIInChI=1S/C14H23BrN4O4S/c1-13(2,3)23-12(20)18-8-14(4,5)19-24(21,22)10-6-9(15)7-17-11(10)16/h6-7,19H,8H2,1-5H3,(H2,16,17)(H,18,20)
InChIKeyUPVAKQOGEAEVNW-UHFFFAOYSA-N
MW423.33 g/mol
LogP2.01
Rot. Bonds5

About tert-butyl N-[2-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]-2-methylpropyl]carbamate

tert-butyl N-[2-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]-2-methylpropyl]carbamate (PubChem CID 66820117) has the molecular formula C14H23BrN4O4S and a molecular weight of 423.33 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]-2-methylpropyl]carbamate
PubChem CID66820117
Molecular FormulaC14H23BrN4O4S
Molecular Weight423.33 g/mol
Exact Mass422.06
IUPAC Nametert-butyl N-[2-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]-2-methylpropyl]carbamate
SMILESCC(C)(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1cc(Br)cnc1N
InChIInChI=1S/C14H23BrN4O4S/c1-13(2,3)23-12(20)18-8-14(4,5)19-24(21,22)10-6-9(15)7-17-11(10)16/h6-7,19H,8H2,1-5H3,(H2,16,17)(H,18,20)
InChIKeyUPVAKQOGEAEVNW-UHFFFAOYSA-N
XLogP2.01
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.33
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]-2-methylpropyl]carbamate (CID 66820117) is tert-butyl N-[2-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]-2-methylpropyl]carbamate is CC(C)(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1cc(Br)cnc1N.
What is the InChIKey of tert-butyl N-[2-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]-2-methylpropyl]carbamate?
The InChIKey is UPVAKQOGEAEVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O4S/c1-13(2,3)23-12(20)18-8-14(4,5)19-24(21,22)10-6-9(15)7-17-11(10)16/h6-7,19H,8H2,1-5H3,(H2,16,17)(H,18,20).
What are the key properties of tert-butyl N-[2-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]-2-methylpropyl]carbamate?
tert-butyl N-[2-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]-2-methylpropyl]carbamate has a molecular weight of 423.33 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-amino-5-bromo-3-pyridinyl)sulfonylamino]-2-methylpropyl]carbamate is sourced from PubChem (CID 66820117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).