3-(cyclohexylamino)-2-(4-methylsulfonylbenzoyl)oxypropane-1-sulfonic acid

C17H25NO7S2 — CID 129037246

IUPAC3-(cyclohexylamino)-2-(4-methylsulfonylbenzoyl)oxypropane-1-sulfonic acid
SMILESCS(=O)(=O)c1ccc(C(=O)OC(CNC2CCCCC2)CS(=O)(=O)O)cc1
InChIInChI=1S/C17H25NO7S2/c1-26(20,21)16-9-7-13(8-10-16)17(19)25-15(12-27(22,23)24)11-18-14-5-3-2-4-6-14/h7-10,14-15,18H,2-6,11-12H2,1H3,(H,22,23,24)
InChIKeyOMLALHNYHRNYPH-UHFFFAOYSA-N
MW419.52 g/mol
LogP1.43
Rot. Bonds8

About 3-(cyclohexylamino)-2-(4-methylsulfonylbenzoyl)oxypropane-1-sulfonic acid

3-(cyclohexylamino)-2-(4-methylsulfonylbenzoyl)oxypropane-1-sulfonic acid (PubChem CID 129037246) has the molecular formula C17H25NO7S2 and a molecular weight of 419.52 g/mol. Its IUPAC name is 3-(cyclohexylamino)-2-(4-methylsulfonylbenzoyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(cyclohexylamino)-2-(4-methylsulfonylbenzoyl)oxypropane-1-sulfonic acid
PubChem CID129037246
Molecular FormulaC17H25NO7S2
Molecular Weight419.52 g/mol
Exact Mass419.11
IUPAC Name3-(cyclohexylamino)-2-(4-methylsulfonylbenzoyl)oxypropane-1-sulfonic acid
SMILESCS(=O)(=O)c1ccc(C(=O)OC(CNC2CCCCC2)CS(=O)(=O)O)cc1
InChIInChI=1S/C17H25NO7S2/c1-26(20,21)16-9-7-13(8-10-16)17(19)25-15(12-27(22,23)24)11-18-14-5-3-2-4-6-14/h7-10,14-15,18H,2-6,11-12H2,1H3,(H,22,23,24)
InChIKeyOMLALHNYHRNYPH-UHFFFAOYSA-N
XLogP1.43
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclohexylamino)-2-(4-fluorobenzoyl)oxypropane-1-sulfonate
CID 153294160
3-(cyclohexylamino)-2-methoxypropane-1-sulfonic acid
CID 129037301
3-(cyclohexylamino)-2-tridecanoyloxypropane-1-sulfonic acid
CID 129037244
[(2R)-1-(cyclohexylamino)propan-2-yl] benzoate
CID 57202485
2-(cyclobutylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 62414957
3-(cyclohexylamino)-2-(2-hydroxy-2-methylpropoxy)propane-1-sulfonic acid
CID 129037248
[(2S)-1-(cyclohexylamino)propan-2-yl] benzoate;hydrochloride
CID 66584128
[(1S)-1-cyclopropylbut-3-ynyl] 4-methylsulfonylbenzoate
CID 96545007
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 8954903
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 4-[[(2S)-butan-2-yl]sulfamoyl]benzoate
CID 8954900
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 18080217
3-(cyclohexylamino)-2-methoxypropane-1-sulfonate
CID 153294161

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-2-(4-methylsulfonylbenzoyl)oxypropane-1-sulfonic acid?
The IUPAC name of 3-(cyclohexylamino)-2-(4-methylsulfonylbenzoyl)oxypropane-1-sulfonic acid (CID 129037246) is 3-(cyclohexylamino)-2-(4-methylsulfonylbenzoyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-(cyclohexylamino)-2-(4-methylsulfonylbenzoyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 3-(cyclohexylamino)-2-(4-methylsulfonylbenzoyl)oxypropane-1-sulfonic acid is CS(=O)(=O)c1ccc(C(=O)OC(CNC2CCCCC2)CS(=O)(=O)O)cc1.
What is the InChIKey of 3-(cyclohexylamino)-2-(4-methylsulfonylbenzoyl)oxypropane-1-sulfonic acid?
The InChIKey is OMLALHNYHRNYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO7S2/c1-26(20,21)16-9-7-13(8-10-16)17(19)25-15(12-27(22,23)24)11-18-14-5-3-2-4-6-14/h7-10,14-15,18H,2-6,11-12H2,1H3,(H,22,23,24).
What are the key properties of 3-(cyclohexylamino)-2-(4-methylsulfonylbenzoyl)oxypropane-1-sulfonic acid?
3-(cyclohexylamino)-2-(4-methylsulfonylbenzoyl)oxypropane-1-sulfonic acid has a molecular weight of 419.52 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-2-(4-methylsulfonylbenzoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 129037246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).