(3E)-5-methylidene-6-(prop-1-en-2-yliminomethyl)hepta-1,3,6-triene-4-sulfonamide

C12H16N2O2S — CID 143030239

IUPAC(3E)-5-methylidene-6-(prop-1-en-2-yliminomethyl)hepta-1,3,6-triene-4-sulfonamide
SMILESC=C/C=C(\C(=C)C(=C)/C=N/C(=C)C)S(N)(=O)=O
InChIInChI=1S/C12H16N2O2S/c1-6-7-12(17(13,15)16)11(5)10(4)8-14-9(2)3/h6-8H,1-2,4-5H2,3H3,(H2,13,15,16)/b12-7+,14-8+
InChIKeyZHEMPKXYGUMCAC-BKKXBQFWSA-N
MW252.34 g/mol
LogP2.06
Rot. Bonds6

About (3E)-5-methylidene-6-(prop-1-en-2-yliminomethyl)hepta-1,3,6-triene-4-sulfonamide

(3E)-5-methylidene-6-(prop-1-en-2-yliminomethyl)hepta-1,3,6-triene-4-sulfonamide (PubChem CID 143030239) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is (3E)-5-methylidene-6-(prop-1-en-2-yliminomethyl)hepta-1,3,6-triene-4-sulfonamide.

Molecular Properties

Compound Name(3E)-5-methylidene-6-(prop-1-en-2-yliminomethyl)hepta-1,3,6-triene-4-sulfonamide
PubChem CID143030239
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name(3E)-5-methylidene-6-(prop-1-en-2-yliminomethyl)hepta-1,3,6-triene-4-sulfonamide
SMILESC=C/C=C(\C(=C)C(=C)/C=N/C(=C)C)S(N)(=O)=O
InChIInChI=1S/C12H16N2O2S/c1-6-7-12(17(13,15)16)11(5)10(4)8-14-9(2)3/h6-8H,1-2,4-5H2,3H3,(H2,13,15,16)/b12-7+,14-8+
InChIKeyZHEMPKXYGUMCAC-BKKXBQFWSA-N
XLogP2.06
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6H-1-benzazepine-7-sulfonamide
CID 87410667
N-methyl-1-(3H-pyridin-2-ylidene)hexa-2,4-diene-1-sulfonamide
CID 123907841
6-Ethenylimino-5-methylidenecyclohexa-1,3-diene-1-sulfonamide
CID 132096327
(2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfonyl iodide
CID 134552941
9H-cyclopenta[c]quinoline-8-sulfonamide
CID 138630149
(2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfinic acid
CID 142359237
11H-pyrido[4,3-d][2]benzazepine-10-sulfonamide
CID 146240701
(2E)-4-[[(Z)-but-2-en-2-yl]iminomethyl]-3-methylpenta-2,4-diene-2-sulfonamide
CID 155417604
6,7-Dihydroisoquinoline-8-sulfonamide
CID 172807450
(2Z,4Z)-N,6-dimethyl-5-(propylideneamino)octa-2,4-diene-4-sulfonamide
CID 143377798

Frequently Asked Questions

What is the IUPAC name of (3E)-5-methylidene-6-(prop-1-en-2-yliminomethyl)hepta-1,3,6-triene-4-sulfonamide?
The IUPAC name of (3E)-5-methylidene-6-(prop-1-en-2-yliminomethyl)hepta-1,3,6-triene-4-sulfonamide (CID 143030239) is (3E)-5-methylidene-6-(prop-1-en-2-yliminomethyl)hepta-1,3,6-triene-4-sulfonamide.
What is the SMILES notation for (3E)-5-methylidene-6-(prop-1-en-2-yliminomethyl)hepta-1,3,6-triene-4-sulfonamide?
The canonical SMILES for (3E)-5-methylidene-6-(prop-1-en-2-yliminomethyl)hepta-1,3,6-triene-4-sulfonamide is C=C/C=C(\C(=C)C(=C)/C=N/C(=C)C)S(N)(=O)=O.
What is the InChIKey of (3E)-5-methylidene-6-(prop-1-en-2-yliminomethyl)hepta-1,3,6-triene-4-sulfonamide?
The InChIKey is ZHEMPKXYGUMCAC-BKKXBQFWSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-6-7-12(17(13,15)16)11(5)10(4)8-14-9(2)3/h6-8H,1-2,4-5H2,3H3,(H2,13,15,16)/b12-7+,14-8+.
What are the key properties of (3E)-5-methylidene-6-(prop-1-en-2-yliminomethyl)hepta-1,3,6-triene-4-sulfonamide?
(3E)-5-methylidene-6-(prop-1-en-2-yliminomethyl)hepta-1,3,6-triene-4-sulfonamide has a molecular weight of 252.34 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methylidene-6-(prop-1-en-2-yliminomethyl)hepta-1,3,6-triene-4-sulfonamide is sourced from PubChem (CID 143030239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).