3-(cyclohexylamino)-2-methoxypropane-1-sulfonic acid

C10H21NO4S — CID 129037301

IUPAC3-(cyclohexylamino)-2-methoxypropane-1-sulfonic acid
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)
InChIKeyXZNJIOKJVUQYOQ-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.81
Rot. Bonds6

About 3-(cyclohexylamino)-2-methoxypropane-1-sulfonic acid

3-(cyclohexylamino)-2-methoxypropane-1-sulfonic acid (PubChem CID 129037301) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-(cyclohexylamino)-2-methoxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(cyclohexylamino)-2-methoxypropane-1-sulfonic acid
PubChem CID129037301
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name3-(cyclohexylamino)-2-methoxypropane-1-sulfonic acid
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)
InChIKeyXZNJIOKJVUQYOQ-UHFFFAOYSA-N
XLogP0.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclohexylamino)-2-methoxypropane-1-sulfonate
CID 153294161
3-(cyclohexylamino)-2-(2-hydroxy-2-methylpropoxy)propane-1-sulfonic acid
CID 129037248
3-(cyclohexylamino)-2-tridecanoyloxypropane-1-sulfonic acid
CID 129037244
3-(cyclohexylamino)-2-(4-methylsulfonylbenzoyl)oxypropane-1-sulfonic acid
CID 129037246
methyl 2-chloro-3-(cycloheptylamino)propanoate
CID 103491892
methyl 2-chloro-3-(cyclohexylamino)propanoate
CID 103845864
3-cyclohexyl-2-propan-2-yloxypropane-1-sulfonic acid
CID 156663594
1-(cyclooctylamino)propan-2-ol
CID 20539535
1-(cycloheptylamino)propan-2-ol
CID 43392225
N-propylcyclohexanamine;sulfuric acid
CID 22994805
N-cyclooctyl-1-(cyclopropylamino)propane-2-sulfonamide
CID 106058802
methanol;N-(2-methylpropyl)cyclopentanamine
CID 166557930

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-2-methoxypropane-1-sulfonic acid?
The IUPAC name of 3-(cyclohexylamino)-2-methoxypropane-1-sulfonic acid (CID 129037301) is 3-(cyclohexylamino)-2-methoxypropane-1-sulfonic acid.
What is the SMILES notation for 3-(cyclohexylamino)-2-methoxypropane-1-sulfonic acid?
The canonical SMILES for 3-(cyclohexylamino)-2-methoxypropane-1-sulfonic acid is COC(CNC1CCCCC1)CS(=O)(=O)O.
What is the InChIKey of 3-(cyclohexylamino)-2-methoxypropane-1-sulfonic acid?
The InChIKey is XZNJIOKJVUQYOQ-UHFFFAOYSA-N. 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).
What are the key properties of 3-(cyclohexylamino)-2-methoxypropane-1-sulfonic acid?
3-(cyclohexylamino)-2-methoxypropane-1-sulfonic acid has a molecular weight of 251.35 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-2-methoxypropane-1-sulfonic acid is sourced from PubChem (CID 129037301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).