N-tert-butyl-1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methanimine oxide

C16H25N3O3S — CID 46833600

IUPACN-tert-butyl-1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methanimine oxide
SMILESCN1CCN(S(=O)(=O)c2ccc(/C=[N+](\[O-])C(C)(C)C)cc2)CC1
InChIInChI=1S/C16H25N3O3S/c1-16(2,3)19(20)13-14-5-7-15(8-6-14)23(21,22)18-11-9-17(4)10-12-18/h5-8,13H,9-12H2,1-4H3/b19-13-
InChIKeyWPTOTGOQBXYVPY-UYRXBGFRSA-N
MW339.46 g/mol
LogP1.35
Rot. Bonds3

About N-tert-butyl-1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methanimine oxide

N-tert-butyl-1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methanimine oxide (PubChem CID 46833600) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is N-tert-butyl-1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methanimine oxide
PubChem CID46833600
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC NameN-tert-butyl-1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methanimine oxide
SMILESCN1CCN(S(=O)(=O)c2ccc(/C=[N+](\[O-])C(C)(C)C)cc2)CC1
InChIInChI=1S/C16H25N3O3S/c1-16(2,3)19(20)13-14-5-7-15(8-6-14)23(21,22)18-11-9-17(4)10-12-18/h5-8,13H,9-12H2,1-4H3/b19-13-
InChIKeyWPTOTGOQBXYVPY-UYRXBGFRSA-N
XLogP1.35
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-(4-methylpiperazin-1-yl)sulfonyl-4-pyridinyl]methanimine oxide
CID 59395280
tert-butyl-methyl-[(4-pyrrolidin-1-ylsulfonylphenyl)methylidene]azanium
CID 59395268
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
2-methylpropane;1-methyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 156878015
1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine
CID 1107115
4-(4-methylpiperazin-1-yl)sulfonyl-N-propylaniline
CID 62148455
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanethioamide
CID 79184815
1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolidin-2-one
CID 9292872
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methanimine oxide?
The IUPAC name of N-tert-butyl-1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methanimine oxide (CID 46833600) is N-tert-butyl-1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methanimine oxide?
The canonical SMILES for N-tert-butyl-1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methanimine oxide is CN1CCN(S(=O)(=O)c2ccc(/C=[N+](\[O-])C(C)(C)C)cc2)CC1.
What is the InChIKey of N-tert-butyl-1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methanimine oxide?
The InChIKey is WPTOTGOQBXYVPY-UYRXBGFRSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-16(2,3)19(20)13-14-5-7-15(8-6-14)23(21,22)18-11-9-17(4)10-12-18/h5-8,13H,9-12H2,1-4H3/b19-13-.
What are the key properties of N-tert-butyl-1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methanimine oxide?
N-tert-butyl-1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methanimine oxide has a molecular weight of 339.46 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methanimine oxide is sourced from PubChem (CID 46833600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).