(1R,2R)-2-(benzylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol

C17H21NO4S — CID 102410492

IUPAC(1R,2R)-2-(benzylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol
SMILESCS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NCc2ccccc2)cc1
InChIInChI=1S/C17H21NO4S/c1-23(21,22)15-9-7-14(8-10-15)17(20)16(12-19)18-11-13-5-3-2-4-6-13/h2-10,16-20H,11-12H2,1H3/t16-,17-/m1/s1
InChIKeyBNRYAAXZDNFYPF-IAGOWNOFSA-N
MW335.43 g/mol
LogP1.27
Rot. Bonds7

About (1R,2R)-2-(benzylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol

(1R,2R)-2-(benzylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol (PubChem CID 102410492) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is (1R,2R)-2-(benzylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1R,2R)-2-(benzylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol
PubChem CID102410492
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name(1R,2R)-2-(benzylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol
SMILESCS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NCc2ccccc2)cc1
InChIInChI=1S/C17H21NO4S/c1-23(21,22)15-9-7-14(8-10-15)17(20)16(12-19)18-11-13-5-3-2-4-6-13/h2-10,16-20H,11-12H2,1H3/t16-,17-/m1/s1
InChIKeyBNRYAAXZDNFYPF-IAGOWNOFSA-N
XLogP1.27
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-(benzylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol?
The IUPAC name of (1R,2R)-2-(benzylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol (CID 102410492) is (1R,2R)-2-(benzylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol.
What is the SMILES notation for (1R,2R)-2-(benzylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol?
The canonical SMILES for (1R,2R)-2-(benzylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol is CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NCc2ccccc2)cc1.
What is the InChIKey of (1R,2R)-2-(benzylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol?
The InChIKey is BNRYAAXZDNFYPF-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-23(21,22)15-9-7-14(8-10-15)17(20)16(12-19)18-11-13-5-3-2-4-6-13/h2-10,16-20H,11-12H2,1H3/t16-,17-/m1/s1.
What are the key properties of (1R,2R)-2-(benzylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol?
(1R,2R)-2-(benzylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol has a molecular weight of 335.43 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-(benzylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol is sourced from PubChem (CID 102410492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).