(1R,5R)-3-[(2-chlorophenyl)methylsulfonyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane

C20H29ClN2O2S — CID 98137737

IUPAC(1R,5R)-3-[(2-chlorophenyl)methylsulfonyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
SMILESO=S(=O)(Cc1ccccc1Cl)N1C[C@H]2CCC[C@H](C1)C2N1CCCCC1
InChIInChI=1S/C20H29ClN2O2S/c21-19-10-3-2-7-18(19)15-26(24,25)23-13-16-8-6-9-17(14-23)20(16)22-11-4-1-5-12-22/h2-3,7,10,16-17,20H,1,4-6,8-9,11-15H2/t16-,17-/m1/s1
InChIKeyXLUMFTPZQXWGSY-IAGOWNOFSA-N
MW396.98 g/mol
LogP3.76
Rot. Bonds4

About (1R,5R)-3-[(2-chlorophenyl)methylsulfonyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane

(1R,5R)-3-[(2-chlorophenyl)methylsulfonyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane (PubChem CID 98137737) has the molecular formula C20H29ClN2O2S and a molecular weight of 396.98 g/mol. Its IUPAC name is (1R,5R)-3-[(2-chlorophenyl)methylsulfonyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1R,5R)-3-[(2-chlorophenyl)methylsulfonyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
PubChem CID98137737
Molecular FormulaC20H29ClN2O2S
Molecular Weight396.98 g/mol
Exact Mass396.16
IUPAC Name(1R,5R)-3-[(2-chlorophenyl)methylsulfonyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
SMILESO=S(=O)(Cc1ccccc1Cl)N1C[C@H]2CCC[C@H](C1)C2N1CCCCC1
InChIInChI=1S/C20H29ClN2O2S/c21-19-10-3-2-7-18(19)15-26(24,25)23-13-16-8-6-9-17(14-23)20(16)22-11-4-1-5-12-22/h2-3,7,10,16-17,20H,1,4-6,8-9,11-15H2/t16-,17-/m1/s1
InChIKeyXLUMFTPZQXWGSY-IAGOWNOFSA-N
XLogP3.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.98
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-chlorophenyl)methylsulfonyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
CID 46967572
2-[(2-chlorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867919
1-[(2-chlorophenyl)methylsulfonyl]-4-cyclobutyl-1,4-diazepane
CID 131702233
1-[(2-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine
CID 110749811
1-[(2-chlorophenyl)methylsulfonyl]-3,5-dimethylpiperidine
CID 17257572
1-[(2-chlorophenyl)methylsulfonyl]piperidin-4-amine
CID 119959043
1-[(2-chlorophenyl)methylsulfonyl]-3-methylsulfonylpyrrolidine
CID 72717812
1-[(2-chlorophenyl)methylsulfonyl]-4-pyrrol-1-ylpiperidine
CID 110721356
1-[(2-chlorophenyl)methylsulfonyl]-N,N-dimethylpiperidin-4-amine
CID 110868589
1-[(2-chlorophenyl)methylsulfonyl]-4,4-dimethylpiperidine
CID 110738679
1-[(2-chlorophenyl)methylsulfonyl]-3-(4-chlorophenyl)sulfonylazetidine
CID 90595184
(2S)-1,4-bis[(2-chlorophenyl)methylsulfonyl]-2-methylpiperazine
CID 41301352

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-[(2-chlorophenyl)methylsulfonyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane?
The IUPAC name of (1R,5R)-3-[(2-chlorophenyl)methylsulfonyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane (CID 98137737) is (1R,5R)-3-[(2-chlorophenyl)methylsulfonyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (1R,5R)-3-[(2-chlorophenyl)methylsulfonyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane?
The canonical SMILES for (1R,5R)-3-[(2-chlorophenyl)methylsulfonyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane is O=S(=O)(Cc1ccccc1Cl)N1C[C@H]2CCC[C@H](C1)C2N1CCCCC1.
What is the InChIKey of (1R,5R)-3-[(2-chlorophenyl)methylsulfonyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane?
The InChIKey is XLUMFTPZQXWGSY-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H29ClN2O2S/c21-19-10-3-2-7-18(19)15-26(24,25)23-13-16-8-6-9-17(14-23)20(16)22-11-4-1-5-12-22/h2-3,7,10,16-17,20H,1,4-6,8-9,11-15H2/t16-,17-/m1/s1.
What are the key properties of (1R,5R)-3-[(2-chlorophenyl)methylsulfonyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane?
(1R,5R)-3-[(2-chlorophenyl)methylsulfonyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane has a molecular weight of 396.98 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-[(2-chlorophenyl)methylsulfonyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 98137737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).