(3E,5Z)-N-methylocta-1,3,5,7-tetraene-4-sulfonamide

C9H13NO2S — CID 138648426

IUPAC(3E,5Z)-N-methylocta-1,3,5,7-tetraene-4-sulfonamide
SMILESC=C/C=C\C(=C/C=C)S(=O)(=O)NC
InChIInChI=1S/C9H13NO2S/c1-4-6-8-9(7-5-2)13(11,12)10-3/h4-8,10H,1-2H2,3H3/b8-6-,9-7+
InChIKeyFXDMYBYHKFONPT-MKKAVFGOSA-N
MW199.27 g/mol
LogP1.35
Rot. Bonds5

About (3E,5Z)-N-methylocta-1,3,5,7-tetraene-4-sulfonamide

(3E,5Z)-N-methylocta-1,3,5,7-tetraene-4-sulfonamide (PubChem CID 138648426) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is (3E,5Z)-N-methylocta-1,3,5,7-tetraene-4-sulfonamide.

Molecular Properties

Compound Name(3E,5Z)-N-methylocta-1,3,5,7-tetraene-4-sulfonamide
PubChem CID138648426
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name(3E,5Z)-N-methylocta-1,3,5,7-tetraene-4-sulfonamide
SMILESC=C/C=C\C(=C/C=C)S(=O)(=O)NC
InChIInChI=1S/C9H13NO2S/c1-4-6-8-9(7-5-2)13(11,12)10-3/h4-8,10H,1-2H2,3H3/b8-6-,9-7+
InChIKeyFXDMYBYHKFONPT-MKKAVFGOSA-N
XLogP1.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-N-methylocta-1,3,5,7-tetraene-4-sulfonamide?
The IUPAC name of (3E,5Z)-N-methylocta-1,3,5,7-tetraene-4-sulfonamide (CID 138648426) is (3E,5Z)-N-methylocta-1,3,5,7-tetraene-4-sulfonamide.
What is the SMILES notation for (3E,5Z)-N-methylocta-1,3,5,7-tetraene-4-sulfonamide?
The canonical SMILES for (3E,5Z)-N-methylocta-1,3,5,7-tetraene-4-sulfonamide is C=C/C=C\C(=C/C=C)S(=O)(=O)NC.
What is the InChIKey of (3E,5Z)-N-methylocta-1,3,5,7-tetraene-4-sulfonamide?
The InChIKey is FXDMYBYHKFONPT-MKKAVFGOSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-4-6-8-9(7-5-2)13(11,12)10-3/h4-8,10H,1-2H2,3H3/b8-6-,9-7+.
What are the key properties of (3E,5Z)-N-methylocta-1,3,5,7-tetraene-4-sulfonamide?
(3E,5Z)-N-methylocta-1,3,5,7-tetraene-4-sulfonamide has a molecular weight of 199.27 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-methylocta-1,3,5,7-tetraene-4-sulfonamide is sourced from PubChem (CID 138648426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).