(1R,2R)-2-(butan-2-ylideneamino)-1-(2-methylsulfonylphenyl)propane-1,3-diol

C14H21NO4S — CID 175083612

IUPAC(1R,2R)-2-(butan-2-ylideneamino)-1-(2-methylsulfonylphenyl)propane-1,3-diol
SMILESCC/C(C)=N/[C@H](CO)[C@H](O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C14H21NO4S/c1-4-10(2)15-12(9-16)14(17)11-7-5-6-8-13(11)20(3,18)19/h5-8,12,14,16-17H,4,9H2,1-3H3/b15-10+/t12-,14-/m1/s1
InChIKeyCOSXSIJRZNQUCT-LHVWTWQCSA-N
MW299.39 g/mol
LogP1.36
Rot. Bonds6

About (1R,2R)-2-(butan-2-ylideneamino)-1-(2-methylsulfonylphenyl)propane-1,3-diol

(1R,2R)-2-(butan-2-ylideneamino)-1-(2-methylsulfonylphenyl)propane-1,3-diol (PubChem CID 175083612) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is (1R,2R)-2-(butan-2-ylideneamino)-1-(2-methylsulfonylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1R,2R)-2-(butan-2-ylideneamino)-1-(2-methylsulfonylphenyl)propane-1,3-diol
PubChem CID175083612
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name(1R,2R)-2-(butan-2-ylideneamino)-1-(2-methylsulfonylphenyl)propane-1,3-diol
SMILESCC/C(C)=N/[C@H](CO)[C@H](O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C14H21NO4S/c1-4-10(2)15-12(9-16)14(17)11-7-5-6-8-13(11)20(3,18)19/h5-8,12,14,16-17H,4,9H2,1-3H3/b15-10+/t12-,14-/m1/s1
InChIKeyCOSXSIJRZNQUCT-LHVWTWQCSA-N
XLogP1.36
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol
CID 171881534
3-(2-methylsulfonylphenyl)pentan-2-one
CID 63196318
3-(2-methylsulfonylphenyl)pentan-2-ol
CID 63201177
3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide
CID 171899451
benzyl N-[2,3-dihydroxy-3-(2-methylsulfonylphenyl)propyl]carbamate
CID 171856199
ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171897814
2-(2-methoxy-3-methylsulfonylphenyl)propan-1-ol
CID 117362805
N-methyl-3-(2-methylsulfonylphenyl)butan-2-amine
CID 63200036
benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate
CID 171888702
1-[2-(methylsulfonylmethyl)phenyl]propane-1,2,3-triol
CID 170818387
2-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 167679845
1-(2-methylphenyl)-2-methylsulfonylbutan-1-ol
CID 102550150

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-(butan-2-ylideneamino)-1-(2-methylsulfonylphenyl)propane-1,3-diol?
The IUPAC name of (1R,2R)-2-(butan-2-ylideneamino)-1-(2-methylsulfonylphenyl)propane-1,3-diol (CID 175083612) is (1R,2R)-2-(butan-2-ylideneamino)-1-(2-methylsulfonylphenyl)propane-1,3-diol.
What is the SMILES notation for (1R,2R)-2-(butan-2-ylideneamino)-1-(2-methylsulfonylphenyl)propane-1,3-diol?
The canonical SMILES for (1R,2R)-2-(butan-2-ylideneamino)-1-(2-methylsulfonylphenyl)propane-1,3-diol is CC/C(C)=N/[C@H](CO)[C@H](O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of (1R,2R)-2-(butan-2-ylideneamino)-1-(2-methylsulfonylphenyl)propane-1,3-diol?
The InChIKey is COSXSIJRZNQUCT-LHVWTWQCSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-4-10(2)15-12(9-16)14(17)11-7-5-6-8-13(11)20(3,18)19/h5-8,12,14,16-17H,4,9H2,1-3H3/b15-10+/t12-,14-/m1/s1.
What are the key properties of (1R,2R)-2-(butan-2-ylideneamino)-1-(2-methylsulfonylphenyl)propane-1,3-diol?
(1R,2R)-2-(butan-2-ylideneamino)-1-(2-methylsulfonylphenyl)propane-1,3-diol has a molecular weight of 299.39 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-(butan-2-ylideneamino)-1-(2-methylsulfonylphenyl)propane-1,3-diol is sourced from PubChem (CID 175083612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).