(3R,4R)-4-[(dimethylamino)methyl]-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol

C15H23FN2O3S — CID 164638539

IUPAC(3R,4R)-4-[(dimethylamino)methyl]-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol
SMILESCc1ccc(F)cc1S(=O)(=O)N1CC[C@H](CN(C)C)[C@@H](O)C1
InChIInChI=1S/C15H23FN2O3S/c1-11-4-5-13(16)8-15(11)22(20,21)18-7-6-12(9-17(2)3)14(19)10-18/h4-5,8,12,14,19H,6-7,9-10H2,1-3H3/t12-,14+/m1/s1
InChIKeyHUKYXBMUEPWYLY-OCCSQVGLSA-N
MW330.43 g/mol
LogP1.07
Rot. Bonds4

About (3R,4R)-4-[(dimethylamino)methyl]-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol

(3R,4R)-4-[(dimethylamino)methyl]-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol (PubChem CID 164638539) has the molecular formula C15H23FN2O3S and a molecular weight of 330.43 g/mol. Its IUPAC name is (3R,4R)-4-[(dimethylamino)methyl]-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[(dimethylamino)methyl]-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol
PubChem CID164638539
Molecular FormulaC15H23FN2O3S
Molecular Weight330.43 g/mol
Exact Mass330.14
IUPAC Name(3R,4R)-4-[(dimethylamino)methyl]-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol
SMILESCc1ccc(F)cc1S(=O)(=O)N1CC[C@H](CN(C)C)[C@@H](O)C1
InChIInChI=1S/C15H23FN2O3S/c1-11-4-5-13(16)8-15(11)22(20,21)18-7-6-12(9-17(2)3)14(19)10-18/h4-5,8,12,14,19H,6-7,9-10H2,1-3H3/t12-,14+/m1/s1
InChIKeyHUKYXBMUEPWYLY-OCCSQVGLSA-N
XLogP1.07
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(dimethylamino)methyl]-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol?
The IUPAC name of (3R,4R)-4-[(dimethylamino)methyl]-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol (CID 164638539) is (3R,4R)-4-[(dimethylamino)methyl]-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[(dimethylamino)methyl]-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[(dimethylamino)methyl]-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol is Cc1ccc(F)cc1S(=O)(=O)N1CC[C@H](CN(C)C)[C@@H](O)C1.
What is the InChIKey of (3R,4R)-4-[(dimethylamino)methyl]-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol?
The InChIKey is HUKYXBMUEPWYLY-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H23FN2O3S/c1-11-4-5-13(16)8-15(11)22(20,21)18-7-6-12(9-17(2)3)14(19)10-18/h4-5,8,12,14,19H,6-7,9-10H2,1-3H3/t12-,14+/m1/s1.
What are the key properties of (3R,4R)-4-[(dimethylamino)methyl]-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol?
(3R,4R)-4-[(dimethylamino)methyl]-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol has a molecular weight of 330.43 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(dimethylamino)methyl]-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol is sourced from PubChem (CID 164638539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).