(R)-N-[[2-(4-chlorophenyl)phenyl]-piperidin-4-ylmethyl]-2-methylpropane-2-sulfinamide

C22H29ClN2OS — CID 56650673

IUPAC(R)-N-[[2-(4-chlorophenyl)phenyl]-piperidin-4-ylmethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)NC(c1ccccc1-c1ccc(Cl)cc1)C1CCNCC1
InChIInChI=1S/C22H29ClN2OS/c1-22(2,3)27(26)25-21(17-12-14-24-15-13-17)20-7-5-4-6-19(20)16-8-10-18(23)11-9-16/h4-11,17,21,24-25H,12-15H2,1-3H3/t21?,27-/m1/s1
InChIKeyXMQSZWLVFDWPRK-IAIRZMIISA-N
MW405.01 g/mol
LogP5.10
Rot. Bonds5

About (R)-N-[[2-(4-chlorophenyl)phenyl]-piperidin-4-ylmethyl]-2-methylpropane-2-sulfinamide

(R)-N-[[2-(4-chlorophenyl)phenyl]-piperidin-4-ylmethyl]-2-methylpropane-2-sulfinamide (PubChem CID 56650673) has the molecular formula C22H29ClN2OS and a molecular weight of 405.01 g/mol. Its IUPAC name is (R)-N-[[2-(4-chlorophenyl)phenyl]-piperidin-4-ylmethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[[2-(4-chlorophenyl)phenyl]-piperidin-4-ylmethyl]-2-methylpropane-2-sulfinamide
PubChem CID56650673
Molecular FormulaC22H29ClN2OS
Molecular Weight405.01 g/mol
Exact Mass404.17
IUPAC Name(R)-N-[[2-(4-chlorophenyl)phenyl]-piperidin-4-ylmethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)NC(c1ccccc1-c1ccc(Cl)cc1)C1CCNCC1
InChIInChI=1S/C22H29ClN2OS/c1-22(2,3)27(26)25-21(17-12-14-24-15-13-17)20-7-5-4-6-19(20)16-8-10-18(23)11-9-16/h4-11,17,21,24-25H,12-15H2,1-3H3/t21?,27-/m1/s1
InChIKeyXMQSZWLVFDWPRK-IAIRZMIISA-N
XLogP5.10
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.01
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[[2-(4-chlorophenyl)phenyl]-piperidin-4-ylmethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[[2-(4-chlorophenyl)phenyl]-piperidin-4-ylmethyl]-2-methylpropane-2-sulfinamide (CID 56650673) is (R)-N-[[2-(4-chlorophenyl)phenyl]-piperidin-4-ylmethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[[2-(4-chlorophenyl)phenyl]-piperidin-4-ylmethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[[2-(4-chlorophenyl)phenyl]-piperidin-4-ylmethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)NC(c1ccccc1-c1ccc(Cl)cc1)C1CCNCC1.
What is the InChIKey of (R)-N-[[2-(4-chlorophenyl)phenyl]-piperidin-4-ylmethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is XMQSZWLVFDWPRK-IAIRZMIISA-N. The full InChI is InChI=1S/C22H29ClN2OS/c1-22(2,3)27(26)25-21(17-12-14-24-15-13-17)20-7-5-4-6-19(20)16-8-10-18(23)11-9-16/h4-11,17,21,24-25H,12-15H2,1-3H3/t21?,27-/m1/s1.
What are the key properties of (R)-N-[[2-(4-chlorophenyl)phenyl]-piperidin-4-ylmethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[[2-(4-chlorophenyl)phenyl]-piperidin-4-ylmethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 405.01 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[[2-(4-chlorophenyl)phenyl]-piperidin-4-ylmethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 56650673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).