(Z)-2-(benzenesulfonyl)-N,N'-ditert-butylbut-2-ene-1,4-diimine oxide

C18H26N2O4S — CID 135455494

IUPAC(Z)-2-(benzenesulfonyl)-N,N'-ditert-butylbut-2-ene-1,4-diimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/C=C(/C=[N+](\[O-])C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26N2O4S/c1-17(2,3)19(21)13-12-16(14-20(22)18(4,5)6)25(23,24)15-10-8-7-9-11-15/h7-14H,1-6H3/b16-12-,19-13-,20-14-
InChIKeyXSNKGXUCJRLXNT-KRNUDPOESA-N
MW366.48 g/mol
LogP3.10
Rot. Bonds4

About (Z)-2-(benzenesulfonyl)-N,N'-ditert-butylbut-2-ene-1,4-diimine oxide

(Z)-2-(benzenesulfonyl)-N,N'-ditert-butylbut-2-ene-1,4-diimine oxide (PubChem CID 135455494) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is (Z)-2-(benzenesulfonyl)-N,N'-ditert-butylbut-2-ene-1,4-diimine oxide.

Molecular Properties

Compound Name(Z)-2-(benzenesulfonyl)-N,N'-ditert-butylbut-2-ene-1,4-diimine oxide
PubChem CID135455494
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name(Z)-2-(benzenesulfonyl)-N,N'-ditert-butylbut-2-ene-1,4-diimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/C=C(/C=[N+](\[O-])C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26N2O4S/c1-17(2,3)19(21)13-12-16(14-20(22)18(4,5)6)25(23,24)15-10-8-7-9-11-15/h7-14H,1-6H3/b16-12-,19-13-,20-14-
InChIKeyXSNKGXUCJRLXNT-KRNUDPOESA-N
XLogP3.10
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(benzenesulfonyl)-N,N'-ditert-butylbut-2-ene-1,4-diimine oxide?
The IUPAC name of (Z)-2-(benzenesulfonyl)-N,N'-ditert-butylbut-2-ene-1,4-diimine oxide (CID 135455494) is (Z)-2-(benzenesulfonyl)-N,N'-ditert-butylbut-2-ene-1,4-diimine oxide.
What is the SMILES notation for (Z)-2-(benzenesulfonyl)-N,N'-ditert-butylbut-2-ene-1,4-diimine oxide?
The canonical SMILES for (Z)-2-(benzenesulfonyl)-N,N'-ditert-butylbut-2-ene-1,4-diimine oxide is CC(C)(C)/[N+]([O-])=C/C=C(/C=[N+](\[O-])C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (Z)-2-(benzenesulfonyl)-N,N'-ditert-butylbut-2-ene-1,4-diimine oxide?
The InChIKey is XSNKGXUCJRLXNT-KRNUDPOESA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-17(2,3)19(21)13-12-16(14-20(22)18(4,5)6)25(23,24)15-10-8-7-9-11-15/h7-14H,1-6H3/b16-12-,19-13-,20-14-.
What are the key properties of (Z)-2-(benzenesulfonyl)-N,N'-ditert-butylbut-2-ene-1,4-diimine oxide?
(Z)-2-(benzenesulfonyl)-N,N'-ditert-butylbut-2-ene-1,4-diimine oxide has a molecular weight of 366.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(benzenesulfonyl)-N,N'-ditert-butylbut-2-ene-1,4-diimine oxide is sourced from PubChem (CID 135455494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).