(3E,5E)-7-amino-N-tert-butyl-5,6-dimethylhepta-1,3,5-triene-3-sulfonamide

C13H24N2O2S — CID 143922062

IUPAC(3E,5E)-7-amino-N-tert-butyl-5,6-dimethylhepta-1,3,5-triene-3-sulfonamide
SMILESC=C/C(=C\C(C)=C(/C)CN)S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C13H24N2O2S/c1-7-12(8-10(2)11(3)9-14)18(16,17)15-13(4,5)6/h7-8,15H,1,9,14H2,2-6H3/b11-10+,12-8+
InChIKeyANNULHZUJQOKBE-HKCCEGKBSA-N
MW272.41 g/mol
LogP2.07
Rot. Bonds5

About (3E,5E)-7-amino-N-tert-butyl-5,6-dimethylhepta-1,3,5-triene-3-sulfonamide

(3E,5E)-7-amino-N-tert-butyl-5,6-dimethylhepta-1,3,5-triene-3-sulfonamide (PubChem CID 143922062) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is (3E,5E)-7-amino-N-tert-butyl-5,6-dimethylhepta-1,3,5-triene-3-sulfonamide.

Molecular Properties

Compound Name(3E,5E)-7-amino-N-tert-butyl-5,6-dimethylhepta-1,3,5-triene-3-sulfonamide
PubChem CID143922062
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name(3E,5E)-7-amino-N-tert-butyl-5,6-dimethylhepta-1,3,5-triene-3-sulfonamide
SMILESC=C/C(=C\C(C)=C(/C)CN)S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C13H24N2O2S/c1-7-12(8-10(2)11(3)9-14)18(16,17)15-13(4,5)6/h7-8,15H,1,9,14H2,2-6H3/b11-10+,12-8+
InChIKeyANNULHZUJQOKBE-HKCCEGKBSA-N
XLogP2.07
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 52.07
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,5E)-7-amino-N-tert-butyl-5,6-dimethylhepta-1,3,5-triene-3-sulfonamide?
The IUPAC name of (3E,5E)-7-amino-N-tert-butyl-5,6-dimethylhepta-1,3,5-triene-3-sulfonamide (CID 143922062) is (3E,5E)-7-amino-N-tert-butyl-5,6-dimethylhepta-1,3,5-triene-3-sulfonamide.
What is the SMILES notation for (3E,5E)-7-amino-N-tert-butyl-5,6-dimethylhepta-1,3,5-triene-3-sulfonamide?
The canonical SMILES for (3E,5E)-7-amino-N-tert-butyl-5,6-dimethylhepta-1,3,5-triene-3-sulfonamide is C=C/C(=C\C(C)=C(/C)CN)S(=O)(=O)NC(C)(C)C.
What is the InChIKey of (3E,5E)-7-amino-N-tert-butyl-5,6-dimethylhepta-1,3,5-triene-3-sulfonamide?
The InChIKey is ANNULHZUJQOKBE-HKCCEGKBSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-7-12(8-10(2)11(3)9-14)18(16,17)15-13(4,5)6/h7-8,15H,1,9,14H2,2-6H3/b11-10+,12-8+.
What are the key properties of (3E,5E)-7-amino-N-tert-butyl-5,6-dimethylhepta-1,3,5-triene-3-sulfonamide?
(3E,5E)-7-amino-N-tert-butyl-5,6-dimethylhepta-1,3,5-triene-3-sulfonamide has a molecular weight of 272.41 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-7-amino-N-tert-butyl-5,6-dimethylhepta-1,3,5-triene-3-sulfonamide is sourced from PubChem (CID 143922062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).