2-(cyclohexylamino)propane-2-sulfonic acid

C9H19NO3S — CID 87561842

IUPAC2-(cyclohexylamino)propane-2-sulfonic acid
SMILESCC(C)(NC1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C9H19NO3S/c1-9(2,14(11,12)13)10-8-6-4-3-5-7-8/h8,10H,3-7H2,1-2H3,(H,11,12,13)
InChIKeyWPEKEFSJJSBCKP-UHFFFAOYSA-N
MW221.32 g/mol
LogP1.53
Rot. Bonds3

About 2-(cyclohexylamino)propane-2-sulfonic acid

2-(cyclohexylamino)propane-2-sulfonic acid (PubChem CID 87561842) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-(cyclohexylamino)propane-2-sulfonic acid.

Molecular Properties

Compound Name2-(cyclohexylamino)propane-2-sulfonic acid
PubChem CID87561842
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name2-(cyclohexylamino)propane-2-sulfonic acid
SMILESCC(C)(NC1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C9H19NO3S/c1-9(2,14(11,12)13)10-8-6-4-3-5-7-8/h8,10H,3-7H2,1-2H3,(H,11,12,13)
InChIKeyWPEKEFSJJSBCKP-UHFFFAOYSA-N
XLogP1.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(cyclohexylamino)propane-2-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

Related Compounds

(2R)-2-(cycloheptylamino)-2-fluoropropane-1-sulfonic acid
CID 87925243
cyclohexylhydrazine;methanesulfonic acid
CID 22009940
cyclononylsulfamic acid
CID 67135870
N-(2-fluoropropan-2-yl)cyclohexanamine
CID 145320025
N-tert-butylcyclobutanamine;N-tert-butylcyclohexanamine;N-tert-butylcyclopentanamine;N-tert-butylcyclopropanamine
CID 158164936
(cyclohexylamino)methanetriol
CID 87845323
3-(cycloheptylamino)-3-methylbutanoic acid
CID 82933537
2-(cycloheptylamino)-N,N,2-trimethylpropanamide
CID 115907173
cyclohexylsulfamic acid;hydrochloride
CID 67875894
CID 68761393
CID 68761393
1-amino-1-cyclohexylethanesulfonic acid
CID 87894422
cyclopentylsulfamic acid
CID 21123026

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)propane-2-sulfonic acid?
The IUPAC name of 2-(cyclohexylamino)propane-2-sulfonic acid (CID 87561842) is 2-(cyclohexylamino)propane-2-sulfonic acid.
What is the SMILES notation for 2-(cyclohexylamino)propane-2-sulfonic acid?
The canonical SMILES for 2-(cyclohexylamino)propane-2-sulfonic acid is CC(C)(NC1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 2-(cyclohexylamino)propane-2-sulfonic acid?
The InChIKey is WPEKEFSJJSBCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-9(2,14(11,12)13)10-8-6-4-3-5-7-8/h8,10H,3-7H2,1-2H3,(H,11,12,13).
What are the key properties of 2-(cyclohexylamino)propane-2-sulfonic acid?
2-(cyclohexylamino)propane-2-sulfonic acid has a molecular weight of 221.32 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)propane-2-sulfonic acid is sourced from PubChem (CID 87561842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).