3,3-dimethyl-1-[(3-methylcyclohexyl)amino]butane-1-sulfonic acid

C13H27NO3S — CID 153326043

IUPAC3,3-dimethyl-1-[(3-methylcyclohexyl)amino]butane-1-sulfonic acid
SMILESCC1CCCC(NC(CC(C)(C)C)S(=O)(=O)O)C1
InChIInChI=1S/C13H27NO3S/c1-10-6-5-7-11(8-10)14-12(18(15,16)17)9-13(2,3)4/h10-12,14H,5-9H2,1-4H3,(H,15,16,17)
InChIKeyTXKMDZHRLWCBCW-UHFFFAOYSA-N
MW277.43 g/mol
LogP2.80
Rot. Bonds4

About 3,3-dimethyl-1-[(3-methylcyclohexyl)amino]butane-1-sulfonic acid

3,3-dimethyl-1-[(3-methylcyclohexyl)amino]butane-1-sulfonic acid (PubChem CID 153326043) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 3,3-dimethyl-1-[(3-methylcyclohexyl)amino]butane-1-sulfonic acid.

Molecular Properties

Compound Name3,3-dimethyl-1-[(3-methylcyclohexyl)amino]butane-1-sulfonic acid
PubChem CID153326043
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name3,3-dimethyl-1-[(3-methylcyclohexyl)amino]butane-1-sulfonic acid
SMILESCC1CCCC(NC(CC(C)(C)C)S(=O)(=O)O)C1
InChIInChI=1S/C13H27NO3S/c1-10-6-5-7-11(8-10)14-12(18(15,16)17)9-13(2,3)4/h10-12,14H,5-9H2,1-4H3,(H,15,16,17)
InChIKeyTXKMDZHRLWCBCW-UHFFFAOYSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-1-[(3-methylcyclohexyl)amino]butane-1-sulfonic acid 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 3,3-dimethyl-1-[(3-methylcyclohexyl)amino]butane-1-sulfonic acid?
The IUPAC name of 3,3-dimethyl-1-[(3-methylcyclohexyl)amino]butane-1-sulfonic acid (CID 153326043) is 3,3-dimethyl-1-[(3-methylcyclohexyl)amino]butane-1-sulfonic acid.
What is the SMILES notation for 3,3-dimethyl-1-[(3-methylcyclohexyl)amino]butane-1-sulfonic acid?
The canonical SMILES for 3,3-dimethyl-1-[(3-methylcyclohexyl)amino]butane-1-sulfonic acid is CC1CCCC(NC(CC(C)(C)C)S(=O)(=O)O)C1.
What is the InChIKey of 3,3-dimethyl-1-[(3-methylcyclohexyl)amino]butane-1-sulfonic acid?
The InChIKey is TXKMDZHRLWCBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-10-6-5-7-11(8-10)14-12(18(15,16)17)9-13(2,3)4/h10-12,14H,5-9H2,1-4H3,(H,15,16,17).
What are the key properties of 3,3-dimethyl-1-[(3-methylcyclohexyl)amino]butane-1-sulfonic acid?
3,3-dimethyl-1-[(3-methylcyclohexyl)amino]butane-1-sulfonic acid has a molecular weight of 277.43 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[(3-methylcyclohexyl)amino]butane-1-sulfonic acid is sourced from PubChem (CID 153326043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).