(2E)-N-[(3E)-5-[2-(dimethylamino)ethyl]-6-methylhepta-1,3,5-trien-3-yl]penta-2,4-diene-2-sulfonamide

C17H28N2O2S — CID 130473696

IUPAC(2E)-N-[(3E)-5-[2-(dimethylamino)ethyl]-6-methylhepta-1,3,5-trien-3-yl]penta-2,4-diene-2-sulfonamide
SMILESC=C/C=C(\C)S(=O)(=O)N/C(C=C)=C/C(CCN(C)C)=C(C)C
InChIInChI=1S/C17H28N2O2S/c1-8-10-15(5)22(20,21)18-17(9-2)13-16(14(3)4)11-12-19(6)7/h8-10,13,18H,1-2,11-12H2,3-7H3/b15-10+,17-13+
InChIKeyGCUHLXKWMOFFEL-BYGJEXMUSA-N
MW324.49 g/mol
LogP3.35
Rot. Bonds9

About (2E)-N-[(3E)-5-[2-(dimethylamino)ethyl]-6-methylhepta-1,3,5-trien-3-yl]penta-2,4-diene-2-sulfonamide

(2E)-N-[(3E)-5-[2-(dimethylamino)ethyl]-6-methylhepta-1,3,5-trien-3-yl]penta-2,4-diene-2-sulfonamide (PubChem CID 130473696) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is (2E)-N-[(3E)-5-[2-(dimethylamino)ethyl]-6-methylhepta-1,3,5-trien-3-yl]penta-2,4-diene-2-sulfonamide.

Molecular Properties

Compound Name(2E)-N-[(3E)-5-[2-(dimethylamino)ethyl]-6-methylhepta-1,3,5-trien-3-yl]penta-2,4-diene-2-sulfonamide
PubChem CID130473696
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name(2E)-N-[(3E)-5-[2-(dimethylamino)ethyl]-6-methylhepta-1,3,5-trien-3-yl]penta-2,4-diene-2-sulfonamide
SMILESC=C/C=C(\C)S(=O)(=O)N/C(C=C)=C/C(CCN(C)C)=C(C)C
InChIInChI=1S/C17H28N2O2S/c1-8-10-15(5)22(20,21)18-17(9-2)13-16(14(3)4)11-12-19(6)7/h8-10,13,18H,1-2,11-12H2,3-7H3/b15-10+,17-13+
InChIKeyGCUHLXKWMOFFEL-BYGJEXMUSA-N
XLogP3.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
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 (2E)-N-[(3E)-5-[2-(dimethylamino)ethyl]-6-methylhepta-1,3,5-trien-3-yl]penta-2,4-diene-2-sulfonamide?
The IUPAC name of (2E)-N-[(3E)-5-[2-(dimethylamino)ethyl]-6-methylhepta-1,3,5-trien-3-yl]penta-2,4-diene-2-sulfonamide (CID 130473696) is (2E)-N-[(3E)-5-[2-(dimethylamino)ethyl]-6-methylhepta-1,3,5-trien-3-yl]penta-2,4-diene-2-sulfonamide.
What is the SMILES notation for (2E)-N-[(3E)-5-[2-(dimethylamino)ethyl]-6-methylhepta-1,3,5-trien-3-yl]penta-2,4-diene-2-sulfonamide?
The canonical SMILES for (2E)-N-[(3E)-5-[2-(dimethylamino)ethyl]-6-methylhepta-1,3,5-trien-3-yl]penta-2,4-diene-2-sulfonamide is C=C/C=C(\C)S(=O)(=O)N/C(C=C)=C/C(CCN(C)C)=C(C)C.
What is the InChIKey of (2E)-N-[(3E)-5-[2-(dimethylamino)ethyl]-6-methylhepta-1,3,5-trien-3-yl]penta-2,4-diene-2-sulfonamide?
The InChIKey is GCUHLXKWMOFFEL-BYGJEXMUSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-8-10-15(5)22(20,21)18-17(9-2)13-16(14(3)4)11-12-19(6)7/h8-10,13,18H,1-2,11-12H2,3-7H3/b15-10+,17-13+.
What are the key properties of (2E)-N-[(3E)-5-[2-(dimethylamino)ethyl]-6-methylhepta-1,3,5-trien-3-yl]penta-2,4-diene-2-sulfonamide?
(2E)-N-[(3E)-5-[2-(dimethylamino)ethyl]-6-methylhepta-1,3,5-trien-3-yl]penta-2,4-diene-2-sulfonamide has a molecular weight of 324.49 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(3E)-5-[2-(dimethylamino)ethyl]-6-methylhepta-1,3,5-trien-3-yl]penta-2,4-diene-2-sulfonamide is sourced from PubChem (CID 130473696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).