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

C15H27NO4S — CID 162082008

IUPAC(1R,2R)-2-(ethylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol;propane
SMILESCCC.CCN[C@H](CO)[C@H](O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO4S.C3H8/c1-3-13-11(8-14)12(15)9-4-6-10(7-5-9)18(2,16)17;1-3-2/h4-7,11-15H,3,8H2,1-2H3;3H2,1-2H3/t11-,12-;/m1./s1
InChIKeyZCLUJFATGARSKD-MNMPKAIFSA-N
MW317.45 g/mol
LogP1.51
Rot. Bonds6

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

(1R,2R)-2-(ethylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol;propane (PubChem CID 162082008) has the molecular formula C15H27NO4S and a molecular weight of 317.45 g/mol. Its IUPAC name is (1R,2R)-2-(ethylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol;propane.

Molecular Properties

Compound Name(1R,2R)-2-(ethylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol;propane
PubChem CID162082008
Molecular FormulaC15H27NO4S
Molecular Weight317.45 g/mol
Exact Mass317.17
IUPAC Name(1R,2R)-2-(ethylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol;propane
SMILESCCC.CCN[C@H](CO)[C@H](O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO4S.C3H8/c1-3-13-11(8-14)12(15)9-4-6-10(7-5-9)18(2,16)17;1-3-2/h4-7,11-15H,3,8H2,1-2H3;3H2,1-2H3/t11-,12-;/m1./s1
InChIKeyZCLUJFATGARSKD-MNMPKAIFSA-N
XLogP1.51
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
(1R,2S)-2-amino-1-(4-methylsulfonylphenyl)propane-1,3-diol
CID 12936087
2-ethyl-1-(4-methylsulfonylphenyl)butan-1-ol
CID 115821895
(1R,2S)-3-fluoro-2-methyl-1-(4-methylsulfonylphenyl)propan-1-ol
CID 59667462
[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid
CID 175773285
N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]propanethioamide
CID 19422981
2-aminoacetic acid;2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;sulfuric acid
CID 21119441
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide;hexadecanoic acid
CID 70470483
N-[(4-methylsulfonylphenyl)-phenylmethyl]ethanamine
CID 43489121
N-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine
CID 43488878
N-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methyl]ethanamine
CID 43489004
2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
CID 14597706

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-(ethylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol;propane?
The IUPAC name of (1R,2R)-2-(ethylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol;propane (CID 162082008) is (1R,2R)-2-(ethylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol;propane.
What is the SMILES notation for (1R,2R)-2-(ethylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol;propane?
The canonical SMILES for (1R,2R)-2-(ethylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol;propane is CCC.CCN[C@H](CO)[C@H](O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (1R,2R)-2-(ethylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol;propane?
The InChIKey is ZCLUJFATGARSKD-MNMPKAIFSA-N. The full InChI is InChI=1S/C12H19NO4S.C3H8/c1-3-13-11(8-14)12(15)9-4-6-10(7-5-9)18(2,16)17;1-3-2/h4-7,11-15H,3,8H2,1-2H3;3H2,1-2H3/t11-,12-;/m1./s1.
What are the key properties of (1R,2R)-2-(ethylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol;propane?
(1R,2R)-2-(ethylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol;propane has a molecular weight of 317.45 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-(ethylamino)-1-(4-methylsulfonylphenyl)propane-1,3-diol;propane is sourced from PubChem (CID 162082008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).