1-(3-aminocyclohexyl)propane-1-sulfonic acid

C9H19NO3S — CID 22073446

IUPAC1-(3-aminocyclohexyl)propane-1-sulfonic acid
SMILESCCC(C1CCCC(N)C1)S(=O)(=O)O
InChIInChI=1S/C9H19NO3S/c1-2-9(14(11,12)13)7-4-3-5-8(10)6-7/h7-9H,2-6,10H2,1H3,(H,11,12,13)
InChIKeyPPWMIFFSVPRKTP-UHFFFAOYSA-N
MW221.32 g/mol
LogP1.17
Rot. Bonds3

About 1-(3-aminocyclohexyl)propane-1-sulfonic acid

1-(3-aminocyclohexyl)propane-1-sulfonic acid (PubChem CID 22073446) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 1-(3-aminocyclohexyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-(3-aminocyclohexyl)propane-1-sulfonic acid
PubChem CID22073446
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name1-(3-aminocyclohexyl)propane-1-sulfonic acid
SMILESCCC(C1CCCC(N)C1)S(=O)(=O)O
InChIInChI=1S/C9H19NO3S/c1-2-9(14(11,12)13)7-4-3-5-8(10)6-7/h7-9H,2-6,10H2,1H3,(H,11,12,13)
InChIKeyPPWMIFFSVPRKTP-UHFFFAOYSA-N
XLogP1.17
TPSA80.39 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 ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-aminocyclohexyl)propane-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

Related Compounds

1-cyclobutylpropane-1-sulfonamide
CID 130655197
2-(3-aminocyclohexyl)oxybutanoic acid
CID 106940597
(3R)-3-propan-2-ylcyclohexan-1-amine
CID 55289191
2-(3-aminocyclohexyl)-N-hexan-3-ylpropanamide
CID 106592741
2-(3-aminocyclohexyl)-N-cyclohexyl-N-ethylpropanamide
CID 106592635
(1S)-1-[(1R,3S)-3-aminocyclohexyl]-1-hydroxypropan-2-one
CID 167029104
2-(3-aminocyclohexyl)-N,N-dibutylpropanamide
CID 106592670
3-propylsulfonylcyclohexan-1-amine
CID 64715677
2-(3-aminocyclohexyl)-2-hydroxyacetamide
CID 146666883
(2S)-2-[(1R,3R)-3-aminocyclohexyl]-2-hydroxyacetamide
CID 146666897
carbonic acid;cyclohexane-1,3-diamine
CID 67563163
3-amino-N-(1-cyclohexylpropyl)cyclohexane-1-carboxamide
CID 62776840

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminocyclohexyl)propane-1-sulfonic acid?
The IUPAC name of 1-(3-aminocyclohexyl)propane-1-sulfonic acid (CID 22073446) is 1-(3-aminocyclohexyl)propane-1-sulfonic acid.
What is the SMILES notation for 1-(3-aminocyclohexyl)propane-1-sulfonic acid?
The canonical SMILES for 1-(3-aminocyclohexyl)propane-1-sulfonic acid is CCC(C1CCCC(N)C1)S(=O)(=O)O.
What is the InChIKey of 1-(3-aminocyclohexyl)propane-1-sulfonic acid?
The InChIKey is PPWMIFFSVPRKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-2-9(14(11,12)13)7-4-3-5-8(10)6-7/h7-9H,2-6,10H2,1H3,(H,11,12,13).
What are the key properties of 1-(3-aminocyclohexyl)propane-1-sulfonic acid?
1-(3-aminocyclohexyl)propane-1-sulfonic acid has a molecular weight of 221.32 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminocyclohexyl)propane-1-sulfonic acid is sourced from PubChem (CID 22073446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).