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

C16H24N2O3S — CID 164632955

IUPAC(1S,5S)-3-(2-methoxy-5-methylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCOc1ccc(C)cc1S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(C)C2
InChIInChI=1S/C16H24N2O3S/c1-12-4-7-15(21-3)16(8-12)22(19,20)18-10-13-5-6-14(11-18)17(2)9-13/h4,7-8,13-14H,5-6,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyHHIXPLSKJUGTFL-KBPBESRZSA-N
MW324.45 g/mol
LogP1.72
Rot. Bonds3

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

(1S,5S)-3-(2-methoxy-5-methylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 164632955) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is (1S,5S)-3-(2-methoxy-5-methylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5S)-3-(2-methoxy-5-methylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane
PubChem CID164632955
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name(1S,5S)-3-(2-methoxy-5-methylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCOc1ccc(C)cc1S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(C)C2
InChIInChI=1S/C16H24N2O3S/c1-12-4-7-15(21-3)16(8-12)22(19,20)18-10-13-5-6-14(11-18)17(2)9-13/h4,7-8,13-14H,5-6,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyHHIXPLSKJUGTFL-KBPBESRZSA-N
XLogP1.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5S)-3-(5-methoxy-2,4-dimethylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane
CID 133129378
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
4-(2-methoxy-5-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2933021
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
3-ethylsulfonyl-1-(2-methoxy-5-methylphenyl)sulfonylazetidine
CID 121164660
(1S,5R)-7-(5-chloro-2-methoxyphenyl)sulfonyl-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155910021
(1R,2S,6R,9R)-6-cyclopropyl-11-(2-methoxy-5-methylphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 165424070
(3R,4S)-4-cyclopropyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 86282932
8-(2-methoxy-5-methylphenyl)sulfonyl-3-methylsulfonyl-8-azabicyclo[3.2.1]octane
CID 90591208
4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-2,6-dione
CID 66085376
3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine
CID 167493621
1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane
CID 82252101

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-(2-methoxy-5-methylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5S)-3-(2-methoxy-5-methylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane (CID 164632955) is (1S,5S)-3-(2-methoxy-5-methylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5S)-3-(2-methoxy-5-methylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5S)-3-(2-methoxy-5-methylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane is COc1ccc(C)cc1S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(C)C2.
What is the InChIKey of (1S,5S)-3-(2-methoxy-5-methylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is HHIXPLSKJUGTFL-KBPBESRZSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-12-4-7-15(21-3)16(8-12)22(19,20)18-10-13-5-6-14(11-18)17(2)9-13/h4,7-8,13-14H,5-6,9-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (1S,5S)-3-(2-methoxy-5-methylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane?
(1S,5S)-3-(2-methoxy-5-methylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 324.45 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-(2-methoxy-5-methylphenyl)sulfonyl-6-methyl-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 164632955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).