4-amino-1-hexylcyclohexa-2,4-diene-1-sulfonamide

C12H22N2O2S — CID 150257048

IUPAC4-amino-1-hexylcyclohexa-2,4-diene-1-sulfonamide
SMILESCCCCCCC1(S(N)(=O)=O)C=CC(N)=CC1
InChIInChI=1S/C12H22N2O2S/c1-2-3-4-5-8-12(17(14,15)16)9-6-11(13)7-10-12/h6-7,9H,2-5,8,10,13H2,1H3,(H2,14,15,16)
InChIKeyGATUEJGXYHZQHR-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.79
Rot. Bonds6

About 4-amino-1-hexylcyclohexa-2,4-diene-1-sulfonamide

4-amino-1-hexylcyclohexa-2,4-diene-1-sulfonamide (PubChem CID 150257048) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 4-amino-1-hexylcyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound Name4-amino-1-hexylcyclohexa-2,4-diene-1-sulfonamide
PubChem CID150257048
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name4-amino-1-hexylcyclohexa-2,4-diene-1-sulfonamide
SMILESCCCCCCC1(S(N)(=O)=O)C=CC(N)=CC1
InChIInChI=1S/C12H22N2O2S/c1-2-3-4-5-8-12(17(14,15)16)9-6-11(13)7-10-12/h6-7,9H,2-5,8,10,13H2,1H3,(H2,14,15,16)
InChIKeyGATUEJGXYHZQHR-UHFFFAOYSA-N
XLogP1.79
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-hexylcyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of 4-amino-1-hexylcyclohexa-2,4-diene-1-sulfonamide (CID 150257048) is 4-amino-1-hexylcyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for 4-amino-1-hexylcyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for 4-amino-1-hexylcyclohexa-2,4-diene-1-sulfonamide is CCCCCCC1(S(N)(=O)=O)C=CC(N)=CC1.
What is the InChIKey of 4-amino-1-hexylcyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is GATUEJGXYHZQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-2-3-4-5-8-12(17(14,15)16)9-6-11(13)7-10-12/h6-7,9H,2-5,8,10,13H2,1H3,(H2,14,15,16).
What are the key properties of 4-amino-1-hexylcyclohexa-2,4-diene-1-sulfonamide?
4-amino-1-hexylcyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 258.39 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-hexylcyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 150257048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).