(1R,5S)-6-(2-chloro-6-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane

C15H21ClN2O2S — CID 133114693

IUPAC(1R,5S)-6-(2-chloro-6-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1cccc(Cl)c1S(=O)(=O)N1C[C@@H]2CC[C@H]1CN(C)C2
InChIInChI=1S/C15H21ClN2O2S/c1-11-4-3-5-14(16)15(11)21(19,20)18-9-12-6-7-13(18)10-17(2)8-12/h3-5,12-13H,6-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyOLGFTZYMGAIEID-OLZOCXBDSA-N
MW328.87 g/mol
LogP2.36
Rot. Bonds2

About (1R,5S)-6-(2-chloro-6-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane

(1R,5S)-6-(2-chloro-6-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133114693) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.87 g/mol. Its IUPAC name is (1R,5S)-6-(2-chloro-6-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5S)-6-(2-chloro-6-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133114693
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.87 g/mol
Exact Mass328.10
IUPAC Name(1R,5S)-6-(2-chloro-6-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1cccc(Cl)c1S(=O)(=O)N1C[C@@H]2CC[C@H]1CN(C)C2
InChIInChI=1S/C15H21ClN2O2S/c1-11-4-3-5-14(16)15(11)21(19,20)18-9-12-6-7-13(18)10-17(2)8-12/h3-5,12-13H,6-10H2,1-2H3/t12-,13+/m1/s1
InChIKeyOLGFTZYMGAIEID-OLZOCXBDSA-N
XLogP2.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(2-chloro-6-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5S)-6-(2-chloro-6-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane (CID 133114693) is (1R,5S)-6-(2-chloro-6-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5S)-6-(2-chloro-6-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5S)-6-(2-chloro-6-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane is Cc1cccc(Cl)c1S(=O)(=O)N1C[C@@H]2CC[C@H]1CN(C)C2.
What is the InChIKey of (1R,5S)-6-(2-chloro-6-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is OLGFTZYMGAIEID-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c1-11-4-3-5-14(16)15(11)21(19,20)18-9-12-6-7-13(18)10-17(2)8-12/h3-5,12-13H,6-10H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (1R,5S)-6-(2-chloro-6-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane?
(1R,5S)-6-(2-chloro-6-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 328.87 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(2-chloro-6-methylphenyl)sulfonyl-3-methyl-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133114693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).