tert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate

C18H22N4O6S — CID 71629961

IUPACtert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2cnc3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C18H22N4O6S/c1-18(2,3)28-17(23)21-8-6-13(7-9-21)29(26,27)16-11-19-15-10-12(22(24)25)4-5-14(15)20-16/h4-5,10-11,13H,6-9H2,1-3H3
InChIKeyFSRATMMCLWBOKA-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.71
Rot. Bonds3

About tert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate

tert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate (PubChem CID 71629961) has the molecular formula C18H22N4O6S and a molecular weight of 422.46 g/mol. Its IUPAC name is tert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate
PubChem CID71629961
Molecular FormulaC18H22N4O6S
Molecular Weight422.46 g/mol
Exact Mass422.13
IUPAC Nametert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2cnc3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C18H22N4O6S/c1-18(2,3)28-17(23)21-8-6-13(7-9-21)29(26,27)16-11-19-15-10-12(22(24)25)4-5-14(15)20-16/h4-5,10-11,13H,6-9H2,1-3H3
InChIKeyFSRATMMCLWBOKA-UHFFFAOYSA-N
XLogP2.71
TPSA132.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
CID 71629955
tert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71303162
tert-butyl (3R)-3-(6-nitroquinoxalin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301731
tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171211
tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate
CID 71629800
tert-butyl (3S)-3-[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97170973
tert-butyl (3S)-3-[[(6-nitroquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 97172273
tert-butyl (3R)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfonyl]pyrrolidine-1-carboxylate
CID 71629580
tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpiperidine-1-carboxylate
CID 71630969
tert-butyl (3S)-3-quinoxalin-2-ylsulfonylpiperidine-1-carboxylate
CID 97171844
tert-butyl 4-[(R)-(5-nitro-1,3-benzothiazol-2-yl)sulfinyl]piperidine-1-carboxylate
CID 97171119
tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173052

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate (CID 71629961) is tert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2cnc3cc([N+](=O)[O-])ccc3n2)CC1.
What is the InChIKey of tert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate?
The InChIKey is FSRATMMCLWBOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6S/c1-18(2,3)28-17(23)21-8-6-13(7-9-21)29(26,27)16-11-19-15-10-12(22(24)25)4-5-14(15)20-16/h4-5,10-11,13H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate?
tert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 71629961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).