N-[(3Z)-5-[(3Z)-hexa-1,3,5-trien-2-yl]sulfonylhexa-1,3,5-trien-2-yl]methanesulfonamide

C13H17NO4S2 — CID 134268137

IUPACN-[(3Z)-5-[(3Z)-hexa-1,3,5-trien-2-yl]sulfonylhexa-1,3,5-trien-2-yl]methanesulfonamide
SMILESC=C/C=C\C(=C)S(=O)(=O)C(=C)/C=C\C(=C)NS(C)(=O)=O
InChIInChI=1S/C13H17NO4S2/c1-6-7-8-12(3)20(17,18)13(4)10-9-11(2)14-19(5,15)16/h6-10,14H,1-4H2,5H3/b8-7-,10-9-
InChIKeyQVTQXDSQKDVJOM-QRLRYFCNSA-N
MW315.42 g/mol
LogP1.79
Rot. Bonds8

About N-[(3Z)-5-[(3Z)-hexa-1,3,5-trien-2-yl]sulfonylhexa-1,3,5-trien-2-yl]methanesulfonamide

N-[(3Z)-5-[(3Z)-hexa-1,3,5-trien-2-yl]sulfonylhexa-1,3,5-trien-2-yl]methanesulfonamide (PubChem CID 134268137) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is N-[(3Z)-5-[(3Z)-hexa-1,3,5-trien-2-yl]sulfonylhexa-1,3,5-trien-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3Z)-5-[(3Z)-hexa-1,3,5-trien-2-yl]sulfonylhexa-1,3,5-trien-2-yl]methanesulfonamide
PubChem CID134268137
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC NameN-[(3Z)-5-[(3Z)-hexa-1,3,5-trien-2-yl]sulfonylhexa-1,3,5-trien-2-yl]methanesulfonamide
SMILESC=C/C=C\C(=C)S(=O)(=O)C(=C)/C=C\C(=C)NS(C)(=O)=O
InChIInChI=1S/C13H17NO4S2/c1-6-7-8-12(3)20(17,18)13(4)10-9-11(2)14-19(5,15)16/h6-10,14H,1-4H2,5H3/b8-7-,10-9-
InChIKeyQVTQXDSQKDVJOM-QRLRYFCNSA-N
XLogP1.79
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5E)-5-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]sulfonylocta-1,3,5,7-tetraen-2-amine
CID 126542493
(3E,5E)-5-[(3E,5E)-6-aminohepta-1,3,5-trien-4-yl]sulfonylocta-1,3,5,7-tetraen-3-amine
CID 126759027
N-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]propane-2-sulfonamide
CID 138617159
(3E,5Z)-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]octa-1,3,5,7-tetraene-4-sulfonamide
CID 139472808
ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]methanesulfonamide
CID 141994676
ethane;N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]methanesulfonamide
CID 141994683
ethane;N-[(3Z)-hexa-1,3,5-trien-2-yl]methanesulfonamide
CID 143436219
(3E)-4-amino-N-[(E)-but-2-en-2-yl]hexa-1,3,5-triene-2-sulfonamide;prop-1-ene
CID 143596799
(3E)-4-methylsulfonylhexa-1,3,5-trien-2-amine
CID 145243872
(3Z,5E)-5-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]sulfonylhepta-1,3,5-trien-2-amine
CID 146220773
(2E,4Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]hepta-2,4,6-triene-3-sulfonamide
CID 156119854
(3E,5Z)-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]hepta-1,3,5-triene-4-sulfonamide
CID 156119861

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-5-[(3Z)-hexa-1,3,5-trien-2-yl]sulfonylhexa-1,3,5-trien-2-yl]methanesulfonamide?
The IUPAC name of N-[(3Z)-5-[(3Z)-hexa-1,3,5-trien-2-yl]sulfonylhexa-1,3,5-trien-2-yl]methanesulfonamide (CID 134268137) is N-[(3Z)-5-[(3Z)-hexa-1,3,5-trien-2-yl]sulfonylhexa-1,3,5-trien-2-yl]methanesulfonamide.
What is the SMILES notation for N-[(3Z)-5-[(3Z)-hexa-1,3,5-trien-2-yl]sulfonylhexa-1,3,5-trien-2-yl]methanesulfonamide?
The canonical SMILES for N-[(3Z)-5-[(3Z)-hexa-1,3,5-trien-2-yl]sulfonylhexa-1,3,5-trien-2-yl]methanesulfonamide is C=C/C=C\C(=C)S(=O)(=O)C(=C)/C=C\C(=C)NS(C)(=O)=O.
What is the InChIKey of N-[(3Z)-5-[(3Z)-hexa-1,3,5-trien-2-yl]sulfonylhexa-1,3,5-trien-2-yl]methanesulfonamide?
The InChIKey is QVTQXDSQKDVJOM-QRLRYFCNSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-6-7-8-12(3)20(17,18)13(4)10-9-11(2)14-19(5,15)16/h6-10,14H,1-4H2,5H3/b8-7-,10-9-.
What are the key properties of N-[(3Z)-5-[(3Z)-hexa-1,3,5-trien-2-yl]sulfonylhexa-1,3,5-trien-2-yl]methanesulfonamide?
N-[(3Z)-5-[(3Z)-hexa-1,3,5-trien-2-yl]sulfonylhexa-1,3,5-trien-2-yl]methanesulfonamide has a molecular weight of 315.42 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-5-[(3Z)-hexa-1,3,5-trien-2-yl]sulfonylhexa-1,3,5-trien-2-yl]methanesulfonamide is sourced from PubChem (CID 134268137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).