(3S,5R)-5-chloro-3-methoxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine

C14H20ClNO3S — CID 135055772

IUPAC(3S,5R)-5-chloro-3-methoxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
SMILESCO[C@@]1(C)C[C@@H](Cl)CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C14H20ClNO3S/c1-11-4-6-13(7-5-11)20(17,18)16-9-12(15)8-14(2,10-16)19-3/h4-7,12H,8-10H2,1-3H3/t12-,14+/m1/s1
InChIKeyPOVSZOHSOIEVDP-OCCSQVGLSA-N
MW317.84 g/mol
LogP2.40
Rot. Bonds3

About (3S,5R)-5-chloro-3-methoxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine

(3S,5R)-5-chloro-3-methoxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine (PubChem CID 135055772) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is (3S,5R)-5-chloro-3-methoxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name(3S,5R)-5-chloro-3-methoxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
PubChem CID135055772
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC Name(3S,5R)-5-chloro-3-methoxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
SMILESCO[C@@]1(C)C[C@@H](Cl)CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C14H20ClNO3S/c1-11-4-6-13(7-5-11)20(17,18)16-9-12(15)8-14(2,10-16)19-3/h4-7,12H,8-10H2,1-3H3/t12-,14+/m1/s1
InChIKeyPOVSZOHSOIEVDP-OCCSQVGLSA-N
XLogP2.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-chloro-3-methoxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine?
The IUPAC name of (3S,5R)-5-chloro-3-methoxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine (CID 135055772) is (3S,5R)-5-chloro-3-methoxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine.
What is the SMILES notation for (3S,5R)-5-chloro-3-methoxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine?
The canonical SMILES for (3S,5R)-5-chloro-3-methoxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine is CO[C@@]1(C)C[C@@H](Cl)CN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of (3S,5R)-5-chloro-3-methoxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine?
The InChIKey is POVSZOHSOIEVDP-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-11-4-6-13(7-5-11)20(17,18)16-9-12(15)8-14(2,10-16)19-3/h4-7,12H,8-10H2,1-3H3/t12-,14+/m1/s1.
What are the key properties of (3S,5R)-5-chloro-3-methoxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine?
(3S,5R)-5-chloro-3-methoxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine has a molecular weight of 317.84 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-chloro-3-methoxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine is sourced from PubChem (CID 135055772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).