4-(2-aminoethyl)-4-methylcyclohexa-1,5-diene-1-sulfonamide

C9H16N2O2S — CID 123580517

IUPAC4-(2-aminoethyl)-4-methylcyclohexa-1,5-diene-1-sulfonamide
SMILESCC1(CCN)C=CC(S(N)(=O)=O)=CC1
InChIInChI=1S/C9H16N2O2S/c1-9(6-7-10)4-2-8(3-5-9)14(11,12)13/h2-4H,5-7,10H2,1H3,(H2,11,12,13)
InChIKeyDDVYVAILTJJYHR-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.47
Rot. Bonds3

About 4-(2-aminoethyl)-4-methylcyclohexa-1,5-diene-1-sulfonamide

4-(2-aminoethyl)-4-methylcyclohexa-1,5-diene-1-sulfonamide (PubChem CID 123580517) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-(2-aminoethyl)-4-methylcyclohexa-1,5-diene-1-sulfonamide.

Molecular Properties

Compound Name4-(2-aminoethyl)-4-methylcyclohexa-1,5-diene-1-sulfonamide
PubChem CID123580517
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name4-(2-aminoethyl)-4-methylcyclohexa-1,5-diene-1-sulfonamide
SMILESCC1(CCN)C=CC(S(N)(=O)=O)=CC1
InChIInChI=1S/C9H16N2O2S/c1-9(6-7-10)4-2-8(3-5-9)14(11,12)13/h2-4H,5-7,10H2,1H3,(H2,11,12,13)
InChIKeyDDVYVAILTJJYHR-UHFFFAOYSA-N
XLogP0.47
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(2-aminoethyl)-4-methylcyclohexa-1,5-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 4-(2-aminoethyl)-4-methylcyclohexa-1,5-diene-1-sulfonamide?
The IUPAC name of 4-(2-aminoethyl)-4-methylcyclohexa-1,5-diene-1-sulfonamide (CID 123580517) is 4-(2-aminoethyl)-4-methylcyclohexa-1,5-diene-1-sulfonamide.
What is the SMILES notation for 4-(2-aminoethyl)-4-methylcyclohexa-1,5-diene-1-sulfonamide?
The canonical SMILES for 4-(2-aminoethyl)-4-methylcyclohexa-1,5-diene-1-sulfonamide is CC1(CCN)C=CC(S(N)(=O)=O)=CC1.
What is the InChIKey of 4-(2-aminoethyl)-4-methylcyclohexa-1,5-diene-1-sulfonamide?
The InChIKey is DDVYVAILTJJYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-9(6-7-10)4-2-8(3-5-9)14(11,12)13/h2-4H,5-7,10H2,1H3,(H2,11,12,13).
What are the key properties of 4-(2-aminoethyl)-4-methylcyclohexa-1,5-diene-1-sulfonamide?
4-(2-aminoethyl)-4-methylcyclohexa-1,5-diene-1-sulfonamide has a molecular weight of 216.31 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-4-methylcyclohexa-1,5-diene-1-sulfonamide is sourced from PubChem (CID 123580517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).