(3R)-1-[(2S)-7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine

C23H28ClNO3S — CID 172620365

IUPAC(3R)-1-[(2S)-7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine
SMILESCS(=O)(=O)c1ccc(OC[C@@H]2CCCN([C@H]3CCc4ccc(Cl)cc4C3)C2)cc1
InChIInChI=1S/C23H28ClNO3S/c1-29(26,27)23-10-8-22(9-11-23)28-16-17-3-2-12-25(15-17)21-7-5-18-4-6-20(24)13-19(18)14-21/h4,6,8-11,13,17,21H,2-3,5,7,12,14-16H2,1H3/t17-,21+/m1/s1
InChIKeyIWMXOHNJNLKAKF-UTKZUKDTSA-N
MW434.00 g/mol
LogP4.39
Rot. Bonds5

About (3R)-1-[(2S)-7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine

(3R)-1-[(2S)-7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine (PubChem CID 172620365) has the molecular formula C23H28ClNO3S and a molecular weight of 434.00 g/mol. Its IUPAC name is (3R)-1-[(2S)-7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine.

Molecular Properties

Compound Name(3R)-1-[(2S)-7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine
PubChem CID172620365
Molecular FormulaC23H28ClNO3S
Molecular Weight434.00 g/mol
Exact Mass433.15
IUPAC Name(3R)-1-[(2S)-7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine
SMILESCS(=O)(=O)c1ccc(OC[C@@H]2CCCN([C@H]3CCc4ccc(Cl)cc4C3)C2)cc1
InChIInChI=1S/C23H28ClNO3S/c1-29(26,27)23-10-8-22(9-11-23)28-16-17-3-2-12-25(15-17)21-7-5-18-4-6-20(24)13-19(18)14-21/h4,6,8-11,13,17,21H,2-3,5,7,12,14-16H2,1H3/t17-,21+/m1/s1
InChIKeyIWMXOHNJNLKAKF-UTKZUKDTSA-N
XLogP4.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.00
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S)-7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine?
The IUPAC name of (3R)-1-[(2S)-7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine (CID 172620365) is (3R)-1-[(2S)-7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine.
What is the SMILES notation for (3R)-1-[(2S)-7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine?
The canonical SMILES for (3R)-1-[(2S)-7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine is CS(=O)(=O)c1ccc(OC[C@@H]2CCCN([C@H]3CCc4ccc(Cl)cc4C3)C2)cc1.
What is the InChIKey of (3R)-1-[(2S)-7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine?
The InChIKey is IWMXOHNJNLKAKF-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H28ClNO3S/c1-29(26,27)23-10-8-22(9-11-23)28-16-17-3-2-12-25(15-17)21-7-5-18-4-6-20(24)13-19(18)14-21/h4,6,8-11,13,17,21H,2-3,5,7,12,14-16H2,1H3/t17-,21+/m1/s1.
What are the key properties of (3R)-1-[(2S)-7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine?
(3R)-1-[(2S)-7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine has a molecular weight of 434.00 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S)-7-chloro-1,2,3,4-tetrahydronaphthalen-2-yl]-3-[(4-methylsulfonylphenoxy)methyl]piperidine is sourced from PubChem (CID 172620365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).