(3E)-4-amino-N-[(E)-but-2-en-2-yl]hexa-1,3,5-triene-2-sulfonamide;prop-1-ene

C13H22N2O2S — CID 143596799

IUPAC(3E)-4-amino-N-[(E)-but-2-en-2-yl]hexa-1,3,5-triene-2-sulfonamide;prop-1-ene
SMILESC=C/C(N)=C\C(=C)S(=O)(=O)N/C(C)=C/C.C=CC
InChIInChI=1S/C10H16N2O2S.C3H6/c1-5-8(3)12-15(13,14)9(4)7-10(11)6-2;1-3-2/h5-7,12H,2,4,11H2,1,3H3;3H,1H2,2H3/b8-5+,10-7+;
InChIKeyFUTWAIUAYOZDJM-GKSAIXJRSA-N
MW270.40 g/mol
LogP2.56
Rot. Bonds5

About (3E)-4-amino-N-[(E)-but-2-en-2-yl]hexa-1,3,5-triene-2-sulfonamide;prop-1-ene

(3E)-4-amino-N-[(E)-but-2-en-2-yl]hexa-1,3,5-triene-2-sulfonamide;prop-1-ene (PubChem CID 143596799) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is (3E)-4-amino-N-[(E)-but-2-en-2-yl]hexa-1,3,5-triene-2-sulfonamide;prop-1-ene.

Molecular Properties

Compound Name(3E)-4-amino-N-[(E)-but-2-en-2-yl]hexa-1,3,5-triene-2-sulfonamide;prop-1-ene
PubChem CID143596799
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name(3E)-4-amino-N-[(E)-but-2-en-2-yl]hexa-1,3,5-triene-2-sulfonamide;prop-1-ene
SMILESC=C/C(N)=C\C(=C)S(=O)(=O)N/C(C)=C/C.C=CC
InChIInChI=1S/C10H16N2O2S.C3H6/c1-5-8(3)12-15(13,14)9(4)7-10(11)6-2;1-3-2/h5-7,12H,2,4,11H2,1,3H3;3H,1H2,2H3/b8-5+,10-7+;
InChIKeyFUTWAIUAYOZDJM-GKSAIXJRSA-N
XLogP2.56
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluorohexa-2,4-dien-3-yl)propane-1-sulfonamide
CID 123850341
ethane;1,1,1-trifluoro-N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide
CID 143371256
(2Z,4E)-4-aminohexa-2,4-diene-1-sulfonamide
CID 89034900
(2Z,4E)-5-aminohexa-2,4-diene-1-sulfonamide
CID 89125923
(2E,4Z,6E)-6-amino-2-methylocta-2,4,6-triene-1-sulfonamide
CID 89234606
N-penta-1,3-dien-2-ylethanesulfonamide
CID 90943645
N-penta-2,4-dien-2-ylpropane-1-sulfonamide
CID 123696250
(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-[(2E,4Z)-hepta-2,4,6-trien-3-yl]methanesulfonamide
CID 130282187
(3E,5Z)-N-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]octa-1,3,5,7-tetraene-3-sulfonamide
CID 134250636
N-[(3Z)-5-[(3Z)-hexa-1,3,5-trien-2-yl]sulfonylhexa-1,3,5-trien-2-yl]methanesulfonamide
CID 134268137

Frequently Asked Questions

What is the IUPAC name of (3E)-4-amino-N-[(E)-but-2-en-2-yl]hexa-1,3,5-triene-2-sulfonamide;prop-1-ene?
The IUPAC name of (3E)-4-amino-N-[(E)-but-2-en-2-yl]hexa-1,3,5-triene-2-sulfonamide;prop-1-ene (CID 143596799) is (3E)-4-amino-N-[(E)-but-2-en-2-yl]hexa-1,3,5-triene-2-sulfonamide;prop-1-ene.
What is the SMILES notation for (3E)-4-amino-N-[(E)-but-2-en-2-yl]hexa-1,3,5-triene-2-sulfonamide;prop-1-ene?
The canonical SMILES for (3E)-4-amino-N-[(E)-but-2-en-2-yl]hexa-1,3,5-triene-2-sulfonamide;prop-1-ene is C=C/C(N)=C\C(=C)S(=O)(=O)N/C(C)=C/C.C=CC.
What is the InChIKey of (3E)-4-amino-N-[(E)-but-2-en-2-yl]hexa-1,3,5-triene-2-sulfonamide;prop-1-ene?
The InChIKey is FUTWAIUAYOZDJM-GKSAIXJRSA-N. The full InChI is InChI=1S/C10H16N2O2S.C3H6/c1-5-8(3)12-15(13,14)9(4)7-10(11)6-2;1-3-2/h5-7,12H,2,4,11H2,1,3H3;3H,1H2,2H3/b8-5+,10-7+;.
What are the key properties of (3E)-4-amino-N-[(E)-but-2-en-2-yl]hexa-1,3,5-triene-2-sulfonamide;prop-1-ene?
(3E)-4-amino-N-[(E)-but-2-en-2-yl]hexa-1,3,5-triene-2-sulfonamide;prop-1-ene has a molecular weight of 270.40 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-amino-N-[(E)-but-2-en-2-yl]hexa-1,3,5-triene-2-sulfonamide;prop-1-ene is sourced from PubChem (CID 143596799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).