N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide

C8H13NO2S — CID 130282187

IUPACN-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide
SMILESC=C/C=C\C(=C/C)NS(C)(=O)=O
InChIInChI=1S/C8H13NO2S/c1-4-6-7-8(5-2)9-12(3,10)11/h4-7,9H,1H2,2-3H3/b7-6-,8-5+
InChIKeyVQHOMFWVXHTICG-WNXMRAAYSA-N
MW187.26 g/mol
LogP1.18
Rot. Bonds4

About N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide

N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide (PubChem CID 130282187) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide
PubChem CID130282187
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC NameN-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide
SMILESC=C/C=C\C(=C/C)NS(C)(=O)=O
InChIInChI=1S/C8H13NO2S/c1-4-6-7-8(5-2)9-12(3,10)11/h4-7,9H,1H2,2-3H3/b7-6-,8-5+
InChIKeyVQHOMFWVXHTICG-WNXMRAAYSA-N
XLogP1.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide?
The IUPAC name of N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide (CID 130282187) is N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide is C=C/C=C\C(=C/C)NS(C)(=O)=O.
What is the InChIKey of N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide?
The InChIKey is VQHOMFWVXHTICG-WNXMRAAYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-4-6-7-8(5-2)9-12(3,10)11/h4-7,9H,1H2,2-3H3/b7-6-,8-5+.
What are the key properties of N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide?
N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide has a molecular weight of 187.26 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide is sourced from PubChem (CID 130282187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).