(3E,5E)-8-imino-5,6-dimethyl-7-oxoocta-1,3,5-triene-4-sulfonamide

C10H14N2O3S — CID 155228072

IUPAC(3E,5E)-8-imino-5,6-dimethyl-7-oxoocta-1,3,5-triene-4-sulfonamide
SMILES[H]/N=C/C(=O)/C(C)=C(C)/C(=C\C=C)S(N)(=O)=O
InChIInChI=1S/C10H14N2O3S/c1-4-5-10(16(12,14)15)8(3)7(2)9(13)6-11/h4-6,11H,1H2,2-3H3,(H2,12,14,15)/b8-7+,10-5+,11-6+
InChIKeyMOLATIMLAKKUHX-WGVLWLRPSA-N
MW242.30 g/mol
LogP0.90
Rot. Bonds5

About (3E,5E)-8-imino-5,6-dimethyl-7-oxoocta-1,3,5-triene-4-sulfonamide

(3E,5E)-8-imino-5,6-dimethyl-7-oxoocta-1,3,5-triene-4-sulfonamide (PubChem CID 155228072) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is (3E,5E)-8-imino-5,6-dimethyl-7-oxoocta-1,3,5-triene-4-sulfonamide.

Molecular Properties

Compound Name(3E,5E)-8-imino-5,6-dimethyl-7-oxoocta-1,3,5-triene-4-sulfonamide
PubChem CID155228072
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name(3E,5E)-8-imino-5,6-dimethyl-7-oxoocta-1,3,5-triene-4-sulfonamide
SMILES[H]/N=C/C(=O)/C(C)=C(C)/C(=C\C=C)S(N)(=O)=O
InChIInChI=1S/C10H14N2O3S/c1-4-5-10(16(12,14)15)8(3)7(2)9(13)6-11/h4-6,11H,1H2,2-3H3,(H2,12,14,15)/b8-7+,10-5+,11-6+
InChIKeyMOLATIMLAKKUHX-WGVLWLRPSA-N
XLogP0.90
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-8-imino-5,6-dimethyl-7-oxoocta-1,3,5-triene-4-sulfonamide?
The IUPAC name of (3E,5E)-8-imino-5,6-dimethyl-7-oxoocta-1,3,5-triene-4-sulfonamide (CID 155228072) is (3E,5E)-8-imino-5,6-dimethyl-7-oxoocta-1,3,5-triene-4-sulfonamide.
What is the SMILES notation for (3E,5E)-8-imino-5,6-dimethyl-7-oxoocta-1,3,5-triene-4-sulfonamide?
The canonical SMILES for (3E,5E)-8-imino-5,6-dimethyl-7-oxoocta-1,3,5-triene-4-sulfonamide is [H]/N=C/C(=O)/C(C)=C(C)/C(=C\C=C)S(N)(=O)=O.
What is the InChIKey of (3E,5E)-8-imino-5,6-dimethyl-7-oxoocta-1,3,5-triene-4-sulfonamide?
The InChIKey is MOLATIMLAKKUHX-WGVLWLRPSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-4-5-10(16(12,14)15)8(3)7(2)9(13)6-11/h4-6,11H,1H2,2-3H3,(H2,12,14,15)/b8-7+,10-5+,11-6+.
What are the key properties of (3E,5E)-8-imino-5,6-dimethyl-7-oxoocta-1,3,5-triene-4-sulfonamide?
(3E,5E)-8-imino-5,6-dimethyl-7-oxoocta-1,3,5-triene-4-sulfonamide has a molecular weight of 242.30 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-8-imino-5,6-dimethyl-7-oxoocta-1,3,5-triene-4-sulfonamide is sourced from PubChem (CID 155228072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).