[3-[(3R,5R)-5-methylsulfonyl-1-phenylpiperidin-3-yl]sulfonylphenyl]methanamine

C19H24N2O4S2 — CID 166808761

IUPAC[3-[(3R,5R)-5-methylsulfonyl-1-phenylpiperidin-3-yl]sulfonylphenyl]methanamine
SMILESCS(=O)(=O)[C@@H]1C[C@@H](S(=O)(=O)c2cccc(CN)c2)CN(c2ccccc2)C1
InChIInChI=1S/C19H24N2O4S2/c1-26(22,23)18-11-19(14-21(13-18)16-7-3-2-4-8-16)27(24,25)17-9-5-6-15(10-17)12-20/h2-10,18-19H,11-14,20H2,1H3/t18-,19-/m1/s1
InChIKeyXETMOSHEGZAEHW-RTBURBONSA-N
MW408.55 g/mol
LogP1.61
Rot. Bonds5

About [3-[(3R,5R)-5-methylsulfonyl-1-phenylpiperidin-3-yl]sulfonylphenyl]methanamine

[3-[(3R,5R)-5-methylsulfonyl-1-phenylpiperidin-3-yl]sulfonylphenyl]methanamine (PubChem CID 166808761) has the molecular formula C19H24N2O4S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is [3-[(3R,5R)-5-methylsulfonyl-1-phenylpiperidin-3-yl]sulfonylphenyl]methanamine.

Molecular Properties

Compound Name[3-[(3R,5R)-5-methylsulfonyl-1-phenylpiperidin-3-yl]sulfonylphenyl]methanamine
PubChem CID166808761
Molecular FormulaC19H24N2O4S2
Molecular Weight408.55 g/mol
Exact Mass408.12
IUPAC Name[3-[(3R,5R)-5-methylsulfonyl-1-phenylpiperidin-3-yl]sulfonylphenyl]methanamine
SMILESCS(=O)(=O)[C@@H]1C[C@@H](S(=O)(=O)c2cccc(CN)c2)CN(c2ccccc2)C1
InChIInChI=1S/C19H24N2O4S2/c1-26(22,23)18-11-19(14-21(13-18)16-7-3-2-4-8-16)27(24,25)17-9-5-6-15(10-17)12-20/h2-10,18-19H,11-14,20H2,1H3/t18-,19-/m1/s1
InChIKeyXETMOSHEGZAEHW-RTBURBONSA-N
XLogP1.61
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[(3R,5R)-5-methylsulfonyl-1-phenylpiperidin-3-yl]sulfonylphenyl]methanamine?
The IUPAC name of [3-[(3R,5R)-5-methylsulfonyl-1-phenylpiperidin-3-yl]sulfonylphenyl]methanamine (CID 166808761) is [3-[(3R,5R)-5-methylsulfonyl-1-phenylpiperidin-3-yl]sulfonylphenyl]methanamine.
What is the SMILES notation for [3-[(3R,5R)-5-methylsulfonyl-1-phenylpiperidin-3-yl]sulfonylphenyl]methanamine?
The canonical SMILES for [3-[(3R,5R)-5-methylsulfonyl-1-phenylpiperidin-3-yl]sulfonylphenyl]methanamine is CS(=O)(=O)[C@@H]1C[C@@H](S(=O)(=O)c2cccc(CN)c2)CN(c2ccccc2)C1.
What is the InChIKey of [3-[(3R,5R)-5-methylsulfonyl-1-phenylpiperidin-3-yl]sulfonylphenyl]methanamine?
The InChIKey is XETMOSHEGZAEHW-RTBURBONSA-N. The full InChI is InChI=1S/C19H24N2O4S2/c1-26(22,23)18-11-19(14-21(13-18)16-7-3-2-4-8-16)27(24,25)17-9-5-6-15(10-17)12-20/h2-10,18-19H,11-14,20H2,1H3/t18-,19-/m1/s1.
What are the key properties of [3-[(3R,5R)-5-methylsulfonyl-1-phenylpiperidin-3-yl]sulfonylphenyl]methanamine?
[3-[(3R,5R)-5-methylsulfonyl-1-phenylpiperidin-3-yl]sulfonylphenyl]methanamine has a molecular weight of 408.55 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R,5R)-5-methylsulfonyl-1-phenylpiperidin-3-yl]sulfonylphenyl]methanamine is sourced from PubChem (CID 166808761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).