(diaminomethylideneamino) 2-oxo-2-[3-(1-phenylethenyl)phenyl]ethanesulfonate

C17H17N3O4S — CID 57056907

IUPAC(diaminomethylideneamino) 2-oxo-2-[3-(1-phenylethenyl)phenyl]ethanesulfonate
SMILESC=C(c1ccccc1)c1cccc(C(=O)CS(=O)(=O)ON=C(N)N)c1
InChIInChI=1S/C17H17N3O4S/c1-12(13-6-3-2-4-7-13)14-8-5-9-15(10-14)16(21)11-25(22,23)24-20-17(18)19/h2-10H,1,11H2,(H4,18,19,20)
InChIKeyZDLRCTPBFRIRMM-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.47
Rot. Bonds7

About (diaminomethylideneamino) 2-oxo-2-[3-(1-phenylethenyl)phenyl]ethanesulfonate

(diaminomethylideneamino) 2-oxo-2-[3-(1-phenylethenyl)phenyl]ethanesulfonate (PubChem CID 57056907) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is (diaminomethylideneamino) 2-oxo-2-[3-(1-phenylethenyl)phenyl]ethanesulfonate.

Molecular Properties

Compound Name(diaminomethylideneamino) 2-oxo-2-[3-(1-phenylethenyl)phenyl]ethanesulfonate
PubChem CID57056907
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name(diaminomethylideneamino) 2-oxo-2-[3-(1-phenylethenyl)phenyl]ethanesulfonate
SMILESC=C(c1ccccc1)c1cccc(C(=O)CS(=O)(=O)ON=C(N)N)c1
InChIInChI=1S/C17H17N3O4S/c1-12(13-6-3-2-4-7-13)14-8-5-9-15(10-14)16(21)11-25(22,23)24-20-17(18)19/h2-10H,1,11H2,(H4,18,19,20)
InChIKeyZDLRCTPBFRIRMM-UHFFFAOYSA-N
XLogP1.47
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (diaminomethylideneamino) 2-oxo-2-[3-(1-phenylethenyl)phenyl]ethanesulfonate?
The IUPAC name of (diaminomethylideneamino) 2-oxo-2-[3-(1-phenylethenyl)phenyl]ethanesulfonate (CID 57056907) is (diaminomethylideneamino) 2-oxo-2-[3-(1-phenylethenyl)phenyl]ethanesulfonate.
What is the SMILES notation for (diaminomethylideneamino) 2-oxo-2-[3-(1-phenylethenyl)phenyl]ethanesulfonate?
The canonical SMILES for (diaminomethylideneamino) 2-oxo-2-[3-(1-phenylethenyl)phenyl]ethanesulfonate is C=C(c1ccccc1)c1cccc(C(=O)CS(=O)(=O)ON=C(N)N)c1.
What is the InChIKey of (diaminomethylideneamino) 2-oxo-2-[3-(1-phenylethenyl)phenyl]ethanesulfonate?
The InChIKey is ZDLRCTPBFRIRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-12(13-6-3-2-4-7-13)14-8-5-9-15(10-14)16(21)11-25(22,23)24-20-17(18)19/h2-10H,1,11H2,(H4,18,19,20).
What are the key properties of (diaminomethylideneamino) 2-oxo-2-[3-(1-phenylethenyl)phenyl]ethanesulfonate?
(diaminomethylideneamino) 2-oxo-2-[3-(1-phenylethenyl)phenyl]ethanesulfonate has a molecular weight of 359.41 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (diaminomethylideneamino) 2-oxo-2-[3-(1-phenylethenyl)phenyl]ethanesulfonate is sourced from PubChem (CID 57056907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).