[(2S,4R)-2-[[[(Z)-ethylideneamino]-(methylideneamino)amino]methyl]-2-pyridin-2-yl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

C20H24N4O5S — CID 139394651

IUPAC[(2S,4R)-2-[[[(Z)-ethylideneamino]-(methylideneamino)amino]methyl]-2-pyridin-2-yl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESC=NN(C[C@]1(c2ccccn2)OC[C@H](COS(=O)(=O)c2ccc(C)cc2)O1)/N=C\C
InChIInChI=1S/C20H24N4O5S/c1-4-23-24(21-3)15-20(19-7-5-6-12-22-19)27-13-17(29-20)14-28-30(25,26)18-10-8-16(2)9-11-18/h4-12,17H,3,13-15H2,1-2H3/b23-4-/t17-,20+/m1/s1
InChIKeyPCYBTZHLKYFCHM-YADVOWGJSA-N
MW432.50 g/mol
LogP2.29
Rot. Bonds9

About [(2S,4R)-2-[[[(Z)-ethylideneamino]-(methylideneamino)amino]methyl]-2-pyridin-2-yl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

[(2S,4R)-2-[[[(Z)-ethylideneamino]-(methylideneamino)amino]methyl]-2-pyridin-2-yl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 139394651) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is [(2S,4R)-2-[[[(Z)-ethylideneamino]-(methylideneamino)amino]methyl]-2-pyridin-2-yl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4R)-2-[[[(Z)-ethylideneamino]-(methylideneamino)amino]methyl]-2-pyridin-2-yl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID139394651
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name[(2S,4R)-2-[[[(Z)-ethylideneamino]-(methylideneamino)amino]methyl]-2-pyridin-2-yl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESC=NN(C[C@]1(c2ccccn2)OC[C@H](COS(=O)(=O)c2ccc(C)cc2)O1)/N=C\C
InChIInChI=1S/C20H24N4O5S/c1-4-23-24(21-3)15-20(19-7-5-6-12-22-19)27-13-17(29-20)14-28-30(25,26)18-10-8-16(2)9-11-18/h4-12,17H,3,13-15H2,1-2H3/b23-4-/t17-,20+/m1/s1
InChIKeyPCYBTZHLKYFCHM-YADVOWGJSA-N
XLogP2.29
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-[[[(Z)-ethylideneamino]-(methylideneamino)amino]methyl]-2-pyridin-2-yl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4R)-2-[[[(Z)-ethylideneamino]-(methylideneamino)amino]methyl]-2-pyridin-2-yl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (CID 139394651) is [(2S,4R)-2-[[[(Z)-ethylideneamino]-(methylideneamino)amino]methyl]-2-pyridin-2-yl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4R)-2-[[[(Z)-ethylideneamino]-(methylideneamino)amino]methyl]-2-pyridin-2-yl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4R)-2-[[[(Z)-ethylideneamino]-(methylideneamino)amino]methyl]-2-pyridin-2-yl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is C=NN(C[C@]1(c2ccccn2)OC[C@H](COS(=O)(=O)c2ccc(C)cc2)O1)/N=C\C.
What is the InChIKey of [(2S,4R)-2-[[[(Z)-ethylideneamino]-(methylideneamino)amino]methyl]-2-pyridin-2-yl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is PCYBTZHLKYFCHM-YADVOWGJSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-4-23-24(21-3)15-20(19-7-5-6-12-22-19)27-13-17(29-20)14-28-30(25,26)18-10-8-16(2)9-11-18/h4-12,17H,3,13-15H2,1-2H3/b23-4-/t17-,20+/m1/s1.
What are the key properties of [(2S,4R)-2-[[[(Z)-ethylideneamino]-(methylideneamino)amino]methyl]-2-pyridin-2-yl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
[(2S,4R)-2-[[[(Z)-ethylideneamino]-(methylideneamino)amino]methyl]-2-pyridin-2-yl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 432.50 g/mol, XLogP of 2.29, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-[[[(Z)-ethylideneamino]-(methylideneamino)amino]methyl]-2-pyridin-2-yl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 139394651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).