3-[(2E,4Z)-5-aminohexa-2,4-dienyl]sulfonylcyclohexa-2,4-dien-1-amine

C12H18N2O2S — CID 22094725

IUPAC3-[(2E,4Z)-5-aminohexa-2,4-dienyl]sulfonylcyclohexa-2,4-dien-1-amine
SMILESC/C(N)=C/C=C/CS(=O)(=O)C1=CC(N)CC=C1
InChIInChI=1S/C12H18N2O2S/c1-10(13)5-2-3-8-17(15,16)12-7-4-6-11(14)9-12/h2-5,7,9,11H,6,8,13-14H2,1H3/b3-2+,10-5-
InChIKeyZLYHWVVHRNQCTL-GQICYRDHSA-N
MW254.36 g/mol
LogP0.99
Rot. Bonds4

About 3-[(2E,4Z)-5-aminohexa-2,4-dienyl]sulfonylcyclohexa-2,4-dien-1-amine

3-[(2E,4Z)-5-aminohexa-2,4-dienyl]sulfonylcyclohexa-2,4-dien-1-amine (PubChem CID 22094725) has the molecular formula C12H18N2O2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 3-[(2E,4Z)-5-aminohexa-2,4-dienyl]sulfonylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name3-[(2E,4Z)-5-aminohexa-2,4-dienyl]sulfonylcyclohexa-2,4-dien-1-amine
PubChem CID22094725
Molecular FormulaC12H18N2O2S
Molecular Weight254.36 g/mol
Exact Mass254.11
IUPAC Name3-[(2E,4Z)-5-aminohexa-2,4-dienyl]sulfonylcyclohexa-2,4-dien-1-amine
SMILESC/C(N)=C/C=C/CS(=O)(=O)C1=CC(N)CC=C1
InChIInChI=1S/C12H18N2O2S/c1-10(13)5-2-3-8-17(15,16)12-7-4-6-11(14)9-12/h2-5,7,9,11H,6,8,13-14H2,1H3/b3-2+,10-5-
InChIKeyZLYHWVVHRNQCTL-GQICYRDHSA-N
XLogP0.99
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6-Diaminocyclohexa-2,4-diene-1-sulfonic acid
CID 18972259
3-[(2Z,4E)-5-aminohexa-2,4-dienyl]sulfonylcyclohexa-2,4-dien-1-amine
CID 59901878
2-Propan-2-ylsulfonylcyclohexa-1,5-dien-1-amine
CID 68209701
(2E,3E)-4-amino-2-ethylidene-N-propan-2-ylhexa-3,5-diene-1-sulfonamide
CID 88487927
3-(5-Iminohex-2-enylsulfonyl)cyclohexa-2,4-dien-1-amine
CID 91576768
4-(4-Amino-3-methylcyclohexa-1,5-dien-1-yl)sulfonyl-6-methylcyclohexa-2,4-dien-1-amine
CID 129054031
2-(Ethylsulfonylmethyl)-1,2-dihydropyridine
CID 129313815
ethane;5-ethenyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143343217
4-aminocyclohexa-2,4-diene-1-sulfonic acid;(3E)-2,5-diaminohepta-1,3-diene-3-sulfonic acid
CID 144305408
1-Pentan-3-ylsulfonylcyclohexa-3,5-diene-1,2-diamine
CID 152744439
1-Pentan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine
CID 152744515
1-(2,2-Dimethylpropylsulfonyl)cyclohexa-3,5-diene-1,2-diamine
CID 152744699

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-5-aminohexa-2,4-dienyl]sulfonylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 3-[(2E,4Z)-5-aminohexa-2,4-dienyl]sulfonylcyclohexa-2,4-dien-1-amine (CID 22094725) is 3-[(2E,4Z)-5-aminohexa-2,4-dienyl]sulfonylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 3-[(2E,4Z)-5-aminohexa-2,4-dienyl]sulfonylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 3-[(2E,4Z)-5-aminohexa-2,4-dienyl]sulfonylcyclohexa-2,4-dien-1-amine is C/C(N)=C/C=C/CS(=O)(=O)C1=CC(N)CC=C1.
What is the InChIKey of 3-[(2E,4Z)-5-aminohexa-2,4-dienyl]sulfonylcyclohexa-2,4-dien-1-amine?
The InChIKey is ZLYHWVVHRNQCTL-GQICYRDHSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-10(13)5-2-3-8-17(15,16)12-7-4-6-11(14)9-12/h2-5,7,9,11H,6,8,13-14H2,1H3/b3-2+,10-5-.
What are the key properties of 3-[(2E,4Z)-5-aminohexa-2,4-dienyl]sulfonylcyclohexa-2,4-dien-1-amine?
3-[(2E,4Z)-5-aminohexa-2,4-dienyl]sulfonylcyclohexa-2,4-dien-1-amine has a molecular weight of 254.36 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-5-aminohexa-2,4-dienyl]sulfonylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 22094725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).