(Z)-tert-butyl-methoxy-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methylidene]azanium

C17H28N3O2S+ — CID 143094573

IUPAC(Z)-tert-butyl-methoxy-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methylidene]azanium
SMILESCO/[N+](=C\c1ccc(S(=O)N2CCN(C)CC2)cc1)C(C)(C)C
InChIInChI=1S/C17H28N3O2S/c1-17(2,3)20(22-5)14-15-6-8-16(9-7-15)23(21)19-12-10-18(4)11-13-19/h6-9,14H,10-13H2,1-5H3/q+1/b20-14-
InChIKeyCQZYAIXVAYHOAD-ZHZULCJRSA-N
MW338.50 g/mol
LogP1.75
Rot. Bonds4

About (Z)-tert-butyl-methoxy-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methylidene]azanium

(Z)-tert-butyl-methoxy-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methylidene]azanium (PubChem CID 143094573) has the molecular formula C17H28N3O2S+ and a molecular weight of 338.50 g/mol. Its IUPAC name is (Z)-tert-butyl-methoxy-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methylidene]azanium.

Molecular Properties

Compound Name(Z)-tert-butyl-methoxy-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methylidene]azanium
PubChem CID143094573
Molecular FormulaC17H28N3O2S+
Molecular Weight338.50 g/mol
Exact Mass338.19
IUPAC Name(Z)-tert-butyl-methoxy-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methylidene]azanium
SMILESCO/[N+](=C\c1ccc(S(=O)N2CCN(C)CC2)cc1)C(C)(C)C
InChIInChI=1S/C17H28N3O2S/c1-17(2,3)20(22-5)14-15-6-8-16(9-7-15)23(21)19-12-10-18(4)11-13-19/h6-9,14H,10-13H2,1-5H3/q+1/b20-14-
InChIKeyCQZYAIXVAYHOAD-ZHZULCJRSA-N
XLogP1.75
TPSA35.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-methyl-4-(4-propan-2-ylphenyl)sulfinylpiperazine
CID 167474069
1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-methylpiperazine
CID 166075123
N-tert-butyl-1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methanimine oxide
CID 46833600
1-(4-methylphenyl)sulfinylpiperidin-4-one
CID 143482255
4-(1-methylpiperidin-4-yl)sulfinylaniline
CID 118608343
1-(1,1-diphenylethyl)-4,7-dimethyl-1,4,7-triazonane
CID 149041478
1-[1-(4-methoxyphenyl)sulfinylpiperidin-4-yl]-3-methylpiperidine
CID 146292818
1-[2-(4-bromophenyl)sulfinylethyl]-4-methylpiperazine
CID 166932398
methyl 3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate
CID 169479706
N-[4-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]sulfinylphenyl]prop-2-enamide
CID 123848914
methyl 4-acetylpiperazine-1-sulfinate;1-(4-methylpiperazin-1-yl)ethanone
CID 91394347
2-[4-[4-(4-tert-butylphenyl)piperazin-1-yl]sulfinyl-2-methylphenoxy]-2-methylpropanoic acid
CID 142952974

Frequently Asked Questions

What is the IUPAC name of (Z)-tert-butyl-methoxy-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methylidene]azanium?
The IUPAC name of (Z)-tert-butyl-methoxy-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methylidene]azanium (CID 143094573) is (Z)-tert-butyl-methoxy-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methylidene]azanium.
What is the SMILES notation for (Z)-tert-butyl-methoxy-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methylidene]azanium?
The canonical SMILES for (Z)-tert-butyl-methoxy-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methylidene]azanium is CO/[N+](=C\c1ccc(S(=O)N2CCN(C)CC2)cc1)C(C)(C)C.
What is the InChIKey of (Z)-tert-butyl-methoxy-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methylidene]azanium?
The InChIKey is CQZYAIXVAYHOAD-ZHZULCJRSA-N. The full InChI is InChI=1S/C17H28N3O2S/c1-17(2,3)20(22-5)14-15-6-8-16(9-7-15)23(21)19-12-10-18(4)11-13-19/h6-9,14H,10-13H2,1-5H3/q+1/b20-14-.
What are the key properties of (Z)-tert-butyl-methoxy-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methylidene]azanium?
(Z)-tert-butyl-methoxy-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methylidene]azanium has a molecular weight of 338.50 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-tert-butyl-methoxy-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methylidene]azanium is sourced from PubChem (CID 143094573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).