N-(1-aminohexyl)-4-methylcyclohexa-2,4-diene-1-sulfonamide

C13H24N2O2S — CID 118490529

IUPACN-(1-aminohexyl)-4-methylcyclohexa-2,4-diene-1-sulfonamide
SMILESCCCCCC(N)NS(=O)(=O)C1C=CC(C)=CC1
InChIInChI=1S/C13H24N2O2S/c1-3-4-5-6-13(14)15-18(16,17)12-9-7-11(2)8-10-12/h7-9,12-13,15H,3-6,10,14H2,1-2H3
InChIKeyIYTNQSDWMSHISM-UHFFFAOYSA-N
MW272.41 g/mol
LogP2.05
Rot. Bonds7

About N-(1-aminohexyl)-4-methylcyclohexa-2,4-diene-1-sulfonamide

N-(1-aminohexyl)-4-methylcyclohexa-2,4-diene-1-sulfonamide (PubChem CID 118490529) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is N-(1-aminohexyl)-4-methylcyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound NameN-(1-aminohexyl)-4-methylcyclohexa-2,4-diene-1-sulfonamide
PubChem CID118490529
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC NameN-(1-aminohexyl)-4-methylcyclohexa-2,4-diene-1-sulfonamide
SMILESCCCCCC(N)NS(=O)(=O)C1C=CC(C)=CC1
InChIInChI=1S/C13H24N2O2S/c1-3-4-5-6-13(14)15-18(16,17)12-9-7-11(2)8-10-12/h7-9,12-13,15H,3-6,10,14H2,1-2H3
InChIKeyIYTNQSDWMSHISM-UHFFFAOYSA-N
XLogP2.05
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-(1-aminohexyl)-4-methylcyclohexa-2,4-diene-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-aminohexyl)-4-methylcyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of N-(1-aminohexyl)-4-methylcyclohexa-2,4-diene-1-sulfonamide (CID 118490529) is N-(1-aminohexyl)-4-methylcyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for N-(1-aminohexyl)-4-methylcyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for N-(1-aminohexyl)-4-methylcyclohexa-2,4-diene-1-sulfonamide is CCCCCC(N)NS(=O)(=O)C1C=CC(C)=CC1.
What is the InChIKey of N-(1-aminohexyl)-4-methylcyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is IYTNQSDWMSHISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-3-4-5-6-13(14)15-18(16,17)12-9-7-11(2)8-10-12/h7-9,12-13,15H,3-6,10,14H2,1-2H3.
What are the key properties of N-(1-aminohexyl)-4-methylcyclohexa-2,4-diene-1-sulfonamide?
N-(1-aminohexyl)-4-methylcyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 272.41 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminohexyl)-4-methylcyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 118490529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).