N-tert-butyl-1-[3-(4-methylpiperazin-1-yl)sulfonyl-4-pyridinyl]methanimine oxide

C15H24N4O3S — CID 59395280

IUPACN-tert-butyl-1-[3-(4-methylpiperazin-1-yl)sulfonyl-4-pyridinyl]methanimine oxide
SMILESCN1CCN(S(=O)(=O)c2cnccc2/C=[N+](\[O-])C(C)(C)C)CC1
InChIInChI=1S/C15H24N4O3S/c1-15(2,3)19(20)12-13-5-6-16-11-14(13)23(21,22)18-9-7-17(4)8-10-18/h5-6,11-12H,7-10H2,1-4H3/b19-12-
InChIKeyMPCLIVHXPSHIPB-UNOMPAQXSA-N
MW340.45 g/mol
LogP0.75
Rot. Bonds3

About N-tert-butyl-1-[3-(4-methylpiperazin-1-yl)sulfonyl-4-pyridinyl]methanimine oxide

N-tert-butyl-1-[3-(4-methylpiperazin-1-yl)sulfonyl-4-pyridinyl]methanimine oxide (PubChem CID 59395280) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is N-tert-butyl-1-[3-(4-methylpiperazin-1-yl)sulfonyl-4-pyridinyl]methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-[3-(4-methylpiperazin-1-yl)sulfonyl-4-pyridinyl]methanimine oxide
PubChem CID59395280
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC NameN-tert-butyl-1-[3-(4-methylpiperazin-1-yl)sulfonyl-4-pyridinyl]methanimine oxide
SMILESCN1CCN(S(=O)(=O)c2cnccc2/C=[N+](\[O-])C(C)(C)C)CC1
InChIInChI=1S/C15H24N4O3S/c1-15(2,3)19(20)12-13-5-6-16-11-14(13)23(21,22)18-9-7-17(4)8-10-18/h5-6,11-12H,7-10H2,1-4H3/b19-12-
InChIKeyMPCLIVHXPSHIPB-UNOMPAQXSA-N
XLogP0.75
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methanimine oxide
CID 46833600
4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid
CID 102538690
3-(4-methylpiperazin-1-yl)sulfonylpyridin-2-amine
CID 55043946
5-(4-methylpiperazin-1-yl)sulfonylpyridine-2-carbaldehyde
CID 135189817
CID 57369857
CID 57369857
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
4-chloro-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)pyridine
CID 114408724
1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolidin-2-one
CID 9292872
1,3-dimethyl-5-(4-methylpiperazin-1-yl)sulfonylindole
CID 169298772
N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-N'-pyrazin-2-ylethane-1,2-diamine
CID 43063280
1-methyl-4-[(2-methyl-5-nitro-3-pyridinyl)sulfonyl]-1,4-diazepane
CID 162727731

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[3-(4-methylpiperazin-1-yl)sulfonyl-4-pyridinyl]methanimine oxide?
The IUPAC name of N-tert-butyl-1-[3-(4-methylpiperazin-1-yl)sulfonyl-4-pyridinyl]methanimine oxide (CID 59395280) is N-tert-butyl-1-[3-(4-methylpiperazin-1-yl)sulfonyl-4-pyridinyl]methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-[3-(4-methylpiperazin-1-yl)sulfonyl-4-pyridinyl]methanimine oxide?
The canonical SMILES for N-tert-butyl-1-[3-(4-methylpiperazin-1-yl)sulfonyl-4-pyridinyl]methanimine oxide is CN1CCN(S(=O)(=O)c2cnccc2/C=[N+](\[O-])C(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-1-[3-(4-methylpiperazin-1-yl)sulfonyl-4-pyridinyl]methanimine oxide?
The InChIKey is MPCLIVHXPSHIPB-UNOMPAQXSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-15(2,3)19(20)12-13-5-6-16-11-14(13)23(21,22)18-9-7-17(4)8-10-18/h5-6,11-12H,7-10H2,1-4H3/b19-12-.
What are the key properties of N-tert-butyl-1-[3-(4-methylpiperazin-1-yl)sulfonyl-4-pyridinyl]methanimine oxide?
N-tert-butyl-1-[3-(4-methylpiperazin-1-yl)sulfonyl-4-pyridinyl]methanimine oxide has a molecular weight of 340.45 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[3-(4-methylpiperazin-1-yl)sulfonyl-4-pyridinyl]methanimine oxide is sourced from PubChem (CID 59395280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).