(3Z,5E)-5-(aminomethyl)hepta-1,3,5-triene-2-sulfonamide

C8H14N2O2S — CID 143441634

IUPAC(3Z,5E)-5-(aminomethyl)hepta-1,3,5-triene-2-sulfonamide
SMILESC=C(/C=C\C(=C/C)CN)S(N)(=O)=O
InChIInChI=1S/C8H14N2O2S/c1-3-8(6-9)5-4-7(2)13(10,11)12/h3-5H,2,6,9H2,1H3,(H2,10,11,12)/b5-4-,8-3+
InChIKeyYAPLXUWESRFCSC-UEQFWHKLSA-N
MW202.28 g/mol
LogP0.25
Rot. Bonds4

About (3Z,5E)-5-(aminomethyl)hepta-1,3,5-triene-2-sulfonamide

(3Z,5E)-5-(aminomethyl)hepta-1,3,5-triene-2-sulfonamide (PubChem CID 143441634) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is (3Z,5E)-5-(aminomethyl)hepta-1,3,5-triene-2-sulfonamide.

Molecular Properties

Compound Name(3Z,5E)-5-(aminomethyl)hepta-1,3,5-triene-2-sulfonamide
PubChem CID143441634
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name(3Z,5E)-5-(aminomethyl)hepta-1,3,5-triene-2-sulfonamide
SMILESC=C(/C=C\C(=C/C)CN)S(N)(=O)=O
InChIInChI=1S/C8H14N2O2S/c1-3-8(6-9)5-4-7(2)13(10,11)12/h3-5H,2,6,9H2,1H3,(H2,10,11,12)/b5-4-,8-3+
InChIKeyYAPLXUWESRFCSC-UEQFWHKLSA-N
XLogP0.25
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-(aminomethyl)hepta-1,3,5-triene-2-sulfonamide?
The IUPAC name of (3Z,5E)-5-(aminomethyl)hepta-1,3,5-triene-2-sulfonamide (CID 143441634) is (3Z,5E)-5-(aminomethyl)hepta-1,3,5-triene-2-sulfonamide.
What is the SMILES notation for (3Z,5E)-5-(aminomethyl)hepta-1,3,5-triene-2-sulfonamide?
The canonical SMILES for (3Z,5E)-5-(aminomethyl)hepta-1,3,5-triene-2-sulfonamide is C=C(/C=C\C(=C/C)CN)S(N)(=O)=O.
What is the InChIKey of (3Z,5E)-5-(aminomethyl)hepta-1,3,5-triene-2-sulfonamide?
The InChIKey is YAPLXUWESRFCSC-UEQFWHKLSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-3-8(6-9)5-4-7(2)13(10,11)12/h3-5H,2,6,9H2,1H3,(H2,10,11,12)/b5-4-,8-3+.
What are the key properties of (3Z,5E)-5-(aminomethyl)hepta-1,3,5-triene-2-sulfonamide?
(3Z,5E)-5-(aminomethyl)hepta-1,3,5-triene-2-sulfonamide has a molecular weight of 202.28 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-(aminomethyl)hepta-1,3,5-triene-2-sulfonamide is sourced from PubChem (CID 143441634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).