(3E,5Z)-2-[(2S)-piperidin-2-yl]hepta-1,3,5-triene-4-sulfonamide

C12H20N2O2S — CID 167033104

IUPAC(3E,5Z)-2-[(2S)-piperidin-2-yl]hepta-1,3,5-triene-4-sulfonamide
SMILESC=C(/C=C(\C=C/C)S(N)(=O)=O)[C@@H]1CCCCN1
InChIInChI=1S/C12H20N2O2S/c1-3-6-11(17(13,15)16)9-10(2)12-7-4-5-8-14-12/h3,6,9,12,14H,2,4-5,7-8H2,1H3,(H2,13,15,16)/b6-3-,11-9+/t12-/m0/s1
InChIKeyNKPIOVURFWNGSB-XOKGXTSCSA-N
MW256.37 g/mol
LogP1.43
Rot. Bonds4

About (3E,5Z)-2-[(2S)-piperidin-2-yl]hepta-1,3,5-triene-4-sulfonamide

(3E,5Z)-2-[(2S)-piperidin-2-yl]hepta-1,3,5-triene-4-sulfonamide (PubChem CID 167033104) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is (3E,5Z)-2-[(2S)-piperidin-2-yl]hepta-1,3,5-triene-4-sulfonamide.

Molecular Properties

Compound Name(3E,5Z)-2-[(2S)-piperidin-2-yl]hepta-1,3,5-triene-4-sulfonamide
PubChem CID167033104
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name(3E,5Z)-2-[(2S)-piperidin-2-yl]hepta-1,3,5-triene-4-sulfonamide
SMILESC=C(/C=C(\C=C/C)S(N)(=O)=O)[C@@H]1CCCCN1
InChIInChI=1S/C12H20N2O2S/c1-3-6-11(17(13,15)16)9-10(2)12-7-4-5-8-14-12/h3,6,9,12,14H,2,4-5,7-8H2,1H3,(H2,13,15,16)/b6-3-,11-9+/t12-/m0/s1
InChIKeyNKPIOVURFWNGSB-XOKGXTSCSA-N
XLogP1.43
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.43
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 (3E,5Z)-2-[(2S)-piperidin-2-yl]hepta-1,3,5-triene-4-sulfonamide?
The IUPAC name of (3E,5Z)-2-[(2S)-piperidin-2-yl]hepta-1,3,5-triene-4-sulfonamide (CID 167033104) is (3E,5Z)-2-[(2S)-piperidin-2-yl]hepta-1,3,5-triene-4-sulfonamide.
What is the SMILES notation for (3E,5Z)-2-[(2S)-piperidin-2-yl]hepta-1,3,5-triene-4-sulfonamide?
The canonical SMILES for (3E,5Z)-2-[(2S)-piperidin-2-yl]hepta-1,3,5-triene-4-sulfonamide is C=C(/C=C(\C=C/C)S(N)(=O)=O)[C@@H]1CCCCN1.
What is the InChIKey of (3E,5Z)-2-[(2S)-piperidin-2-yl]hepta-1,3,5-triene-4-sulfonamide?
The InChIKey is NKPIOVURFWNGSB-XOKGXTSCSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-3-6-11(17(13,15)16)9-10(2)12-7-4-5-8-14-12/h3,6,9,12,14H,2,4-5,7-8H2,1H3,(H2,13,15,16)/b6-3-,11-9+/t12-/m0/s1.
What are the key properties of (3E,5Z)-2-[(2S)-piperidin-2-yl]hepta-1,3,5-triene-4-sulfonamide?
(3E,5Z)-2-[(2S)-piperidin-2-yl]hepta-1,3,5-triene-4-sulfonamide has a molecular weight of 256.37 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-2-[(2S)-piperidin-2-yl]hepta-1,3,5-triene-4-sulfonamide is sourced from PubChem (CID 167033104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).