4-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]sulfonylaniline

C12H16N2O2S — CID 139571336

IUPAC4-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]sulfonylaniline
SMILESC/C(N)=C\C=C(/C)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C12H16N2O2S/c1-9(13)3-4-10(2)17(15,16)12-7-5-11(14)6-8-12/h3-8H,13-14H2,1-2H3/b9-3+,10-4+
InChIKeyACTBDOQVPMQHNG-LQIBPGRFSA-N
MW252.34 g/mol
LogP1.81
Rot. Bonds3

About 4-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]sulfonylaniline

4-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]sulfonylaniline (PubChem CID 139571336) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]sulfonylaniline.

Molecular Properties

Compound Name4-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]sulfonylaniline
PubChem CID139571336
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]sulfonylaniline
SMILESC/C(N)=C\C=C(/C)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C12H16N2O2S/c1-9(13)3-4-10(2)17(15,16)12-7-5-11(14)6-8-12/h3-8H,13-14H2,1-2H3/b9-3+,10-4+
InChIKeyACTBDOQVPMQHNG-LQIBPGRFSA-N
XLogP1.81
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sulfanilamide
CID 5333
Dapsone
CID 2955
Sulfanilic acid
CID 8479
Sulfacetamide
CID 5320
4,4'-Thiodianiline
CID 8765
Sulfacarbamide
CID 11033
Sulfaguanidine
CID 5324
Sodium sulfanilate
CID 23664644
Sulfathiourea
CID 3000579
3,3'-Sulphonyldianiline
CID 11741
Sulfabenz
CID 31390
4-(Methylthio)aniline
CID 66038

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]sulfonylaniline?
The IUPAC name of 4-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]sulfonylaniline (CID 139571336) is 4-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]sulfonylaniline.
What is the SMILES notation for 4-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]sulfonylaniline?
The canonical SMILES for 4-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]sulfonylaniline is C/C(N)=C\C=C(/C)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]sulfonylaniline?
The InChIKey is ACTBDOQVPMQHNG-LQIBPGRFSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-9(13)3-4-10(2)17(15,16)12-7-5-11(14)6-8-12/h3-8H,13-14H2,1-2H3/b9-3+,10-4+.
What are the key properties of 4-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]sulfonylaniline?
4-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]sulfonylaniline has a molecular weight of 252.34 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4E)-5-aminohexa-2,4-dien-2-yl]sulfonylaniline is sourced from PubChem (CID 139571336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).