(4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-amine

C13H19NO4S — CID 11701937

IUPAC(4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-amine
SMILESCC1(C)OC[C@H](N)C(c2ccc(S(C)(=O)=O)cc2)O1
InChIInChI=1S/C13H19NO4S/c1-13(2)17-8-11(14)12(18-13)9-4-6-10(7-5-9)19(3,15)16/h4-7,11-12H,8,14H2,1-3H3/t11-,12?/m0/s1
InChIKeyGKXCXGRJEOYBKH-PXYINDEMSA-N
MW285.37 g/mol
LogP1.24
Rot. Bonds2

About (4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-amine

(4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-amine (PubChem CID 11701937) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is (4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-amine.

Molecular Properties

Compound Name(4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-amine
PubChem CID11701937
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name(4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-amine
SMILESCC1(C)OC[C@H](N)C(c2ccc(S(C)(=O)=O)cc2)O1
InChIInChI=1S/C13H19NO4S/c1-13(2)17-8-11(14)12(18-13)9-4-6-10(7-5-9)19(3,15)16/h4-7,11-12H,8,14H2,1-3H3/t11-,12?/m0/s1
InChIKeyGKXCXGRJEOYBKH-PXYINDEMSA-N
XLogP1.24
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-amine?
The IUPAC name of (4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-amine (CID 11701937) is (4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-amine.
What is the SMILES notation for (4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-amine?
The canonical SMILES for (4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-amine is CC1(C)OC[C@H](N)C(c2ccc(S(C)(=O)=O)cc2)O1.
What is the InChIKey of (4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-amine?
The InChIKey is GKXCXGRJEOYBKH-PXYINDEMSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-13(2)17-8-11(14)12(18-13)9-4-6-10(7-5-9)19(3,15)16/h4-7,11-12H,8,14H2,1-3H3/t11-,12?/m0/s1.
What are the key properties of (4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-amine?
(4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-amine has a molecular weight of 285.37 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2,2-dimethyl-4-(4-methylsulfonylphenyl)-1,3-dioxan-5-amine is sourced from PubChem (CID 11701937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).