tert-butyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate

C14H21BrN4O4S — CID 66820256

IUPACtert-butyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Br)cnc2N)CC1
InChIInChI=1S/C14H21BrN4O4S/c1-14(2,3)23-13(20)18-4-6-19(7-5-18)24(21,22)11-8-10(15)9-17-12(11)16/h8-9H,4-7H2,1-3H3,(H2,16,17)
InChIKeyQWGVXFWCQYNXBP-UHFFFAOYSA-N
MW421.32 g/mol
LogP1.67
Rot. Bonds2

About tert-butyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate

tert-butyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate (PubChem CID 66820256) has the molecular formula C14H21BrN4O4S and a molecular weight of 421.32 g/mol. Its IUPAC name is tert-butyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
PubChem CID66820256
Molecular FormulaC14H21BrN4O4S
Molecular Weight421.32 g/mol
Exact Mass420.05
IUPAC Nametert-butyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Br)cnc2N)CC1
InChIInChI=1S/C14H21BrN4O4S/c1-14(2,3)23-13(20)18-4-6-19(7-5-18)24(21,22)11-8-10(15)9-17-12(11)16/h8-9H,4-7H2,1-3H3,(H2,16,17)
InChIKeyQWGVXFWCQYNXBP-UHFFFAOYSA-N
XLogP1.67
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 5-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 66820795
2-amino-5-bromo-3-[4-[(2-methylpropan-2-yl)oxycarbonyl-(sulfinoamino)amino]piperidin-1-yl]sulfonylpyridine
CID 66820098
tert-butyl 4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylate
CID 58901777
tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
CID 46743486
tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 59152078
5-bromo-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylpyridin-2-amine
CID 22515858
1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-4-methylpiperidin-3-ol
CID 103896892
2-[1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperidin-4-yl]-2-methoxyacetic acid
CID 166334751
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl 4-(5-bromo-2-methylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 168678088
tert-butyl 4-(2-amino-5-bromo-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155425853
tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 11739940

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate (CID 66820256) is tert-butyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Br)cnc2N)CC1.
What is the InChIKey of tert-butyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate?
The InChIKey is QWGVXFWCQYNXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O4S/c1-14(2,3)23-13(20)18-4-6-19(7-5-18)24(21,22)11-8-10(15)9-17-12(11)16/h8-9H,4-7H2,1-3H3,(H2,16,17).
What are the key properties of tert-butyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate?
tert-butyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate has a molecular weight of 421.32 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazine-1-carboxylate is sourced from PubChem (CID 66820256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).