tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate

C14H20N4O6S — CID 167374586

IUPACtert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C14H20N4O6S/c1-14(2,3)24-13(19)16-6-8-17(9-7-16)25(22,23)11-4-5-12(15-10-11)18(20)21/h4-5,10H,6-9H2,1-3H3
InChIKeyRXVAWWYHMWBUAW-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.23
Rot. Bonds3

About tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate

tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate (PubChem CID 167374586) has the molecular formula C14H20N4O6S and a molecular weight of 372.40 g/mol. Its IUPAC name is tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
PubChem CID167374586
Molecular FormulaC14H20N4O6S
Molecular Weight372.40 g/mol
Exact Mass372.11
IUPAC Nametert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C14H20N4O6S/c1-14(2,3)24-13(19)16-6-8-17(9-7-16)25(22,23)11-4-5-12(15-10-11)18(20)21/h4-5,10H,6-9H2,1-3H3
InChIKeyRXVAWWYHMWBUAW-UHFFFAOYSA-N
XLogP1.23
TPSA122.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 11739940
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
CID 158946312
CID 169205520
CID 169205520
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
4-methyl-1-[(6-nitro-3-pyridinyl)sulfonyl]piperidin-4-ol
CID 81102850
tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
CID 139390065
tert-butyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate;2-chloro-5-nitrobenzenesulfonyl chloride
CID 159735971
tert-butyl (5R)-6-(6-nitro-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-3-carboxylate
CID 155613036
trans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid
CID 135349589
tert-butyl 4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylate
CID 18761390
tert-butyl 4-[4-(2-oxopropanoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 56954614
tert-butyl 4-(4-bromo-3-cyanophenyl)sulfonylpiperazine-1-carboxylate
CID 126574702

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate (CID 167374586) is tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])nc2)CC1.
What is the InChIKey of tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate?
The InChIKey is RXVAWWYHMWBUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O6S/c1-14(2,3)24-13(19)16-6-8-17(9-7-16)25(22,23)11-4-5-12(15-10-11)18(20)21/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate?
tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate has a molecular weight of 372.40 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate is sourced from PubChem (CID 167374586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).