3-(cyclohexylamino)-2-methoxypropane-1-sulfonate

C10H20NO4S- — CID 153294161

IUPAC3-(cyclohexylamino)-2-methoxypropane-1-sulfonate
SMILESCOC(CNC1CCCCC1)CS(=O)(=O)[O-]
InChIInChI=1S/C10H21NO4S/c1-15-10(8-16(12,13)14)7-11-9-5-3-2-4-6-9/h9-11H,2-8H2,1H3,(H,12,13,14)/p-1
InChIKeyXZNJIOKJVUQYOQ-UHFFFAOYSA-M
MW250.34 g/mol
LogP0.47
Rot. Bonds6

About 3-(cyclohexylamino)-2-methoxypropane-1-sulfonate

3-(cyclohexylamino)-2-methoxypropane-1-sulfonate (PubChem CID 153294161) has the molecular formula C10H20NO4S- and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-(cyclohexylamino)-2-methoxypropane-1-sulfonate.

Molecular Properties

Compound Name3-(cyclohexylamino)-2-methoxypropane-1-sulfonate
PubChem CID153294161
Molecular FormulaC10H20NO4S-
Molecular Weight250.34 g/mol
Exact Mass250.11
IUPAC Name3-(cyclohexylamino)-2-methoxypropane-1-sulfonate
SMILESCOC(CNC1CCCCC1)CS(=O)(=O)[O-]
InChIInChI=1S/C10H21NO4S/c1-15-10(8-16(12,13)14)7-11-9-5-3-2-4-6-9/h9-11H,2-8H2,1H3,(H,12,13,14)/p-1
InChIKeyXZNJIOKJVUQYOQ-UHFFFAOYSA-M
XLogP0.47
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(cyclohexylamino)-2-methoxypropane-1-sulfonate 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

3-(cyclohexylamino)-2-methoxypropane-1-sulfonic acid
CID 129037301
3-(cyclohexylamino)-2-(4-fluorobenzoyl)oxypropane-1-sulfonate
CID 153294160
3-(cyclohexylamino)-2-(2-hydroxy-2-methylpropoxy)propane-1-sulfonic acid
CID 129037248
2-(cyclooctylamino)ethanesulfonate
CID 153294230
N-cyclooctyl-1-(cyclopropylamino)propane-2-sulfonamide
CID 106058802
3-(cyclohexylamino)-2-(4-methylsulfonylbenzoyl)oxypropane-1-sulfonic acid
CID 129037246
3-(cyclohexylamino)-2-tridecanoyloxypropane-1-sulfonic acid
CID 129037244
methyl 2-chloro-3-(cycloheptylamino)propanoate
CID 103491892
methyl 2-chloro-3-(cyclohexylamino)propanoate
CID 103845864
N-cyclodecylpropane-2-sulfonamide
CID 131977128
[(2S)-1-(cyclohexylamino)propan-2-yl] sulfite
CID 174687720
1-N-cyclohexyl-3-methoxypropane-1,2-diamine
CID 81101146

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-2-methoxypropane-1-sulfonate?
The IUPAC name of 3-(cyclohexylamino)-2-methoxypropane-1-sulfonate (CID 153294161) is 3-(cyclohexylamino)-2-methoxypropane-1-sulfonate.
What is the SMILES notation for 3-(cyclohexylamino)-2-methoxypropane-1-sulfonate?
The canonical SMILES for 3-(cyclohexylamino)-2-methoxypropane-1-sulfonate is COC(CNC1CCCCC1)CS(=O)(=O)[O-].
What is the InChIKey of 3-(cyclohexylamino)-2-methoxypropane-1-sulfonate?
The InChIKey is XZNJIOKJVUQYOQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H21NO4S/c1-15-10(8-16(12,13)14)7-11-9-5-3-2-4-6-9/h9-11H,2-8H2,1H3,(H,12,13,14)/p-1.
What are the key properties of 3-(cyclohexylamino)-2-methoxypropane-1-sulfonate?
3-(cyclohexylamino)-2-methoxypropane-1-sulfonate has a molecular weight of 250.34 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-2-methoxypropane-1-sulfonate is sourced from PubChem (CID 153294161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).