(1R,2S,6R,9R)-6-cyclopropyl-11-(2-methoxy-5-methylphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane

C22H32N2O3S — CID 165424070

IUPAC(1R,2S,6R,9R)-6-cyclopropyl-11-(2-methoxy-5-methylphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
SMILESCOc1ccc(C)cc1S(=O)(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](C3CC3)N1C2
InChIInChI=1S/C22H32N2O3S/c1-15-6-9-21(27-2)22(10-15)28(25,26)23-12-16-11-18(14-23)20-5-3-4-19(17-7-8-17)24(20)13-16/h6,9-10,16-20H,3-5,7-8,11-14H2,1-2H3/t16-,18+,19+,20-/m0/s1
InChIKeyLMXYWSLZKRZGAJ-NBYUQASBSA-N
MW404.58 g/mol
LogP3.28
Rot. Bonds4

About (1R,2S,6R,9R)-6-cyclopropyl-11-(2-methoxy-5-methylphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane

(1R,2S,6R,9R)-6-cyclopropyl-11-(2-methoxy-5-methylphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane (PubChem CID 165424070) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is (1R,2S,6R,9R)-6-cyclopropyl-11-(2-methoxy-5-methylphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane.

Molecular Properties

Compound Name(1R,2S,6R,9R)-6-cyclopropyl-11-(2-methoxy-5-methylphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
PubChem CID165424070
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Name(1R,2S,6R,9R)-6-cyclopropyl-11-(2-methoxy-5-methylphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane
SMILESCOc1ccc(C)cc1S(=O)(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](C3CC3)N1C2
InChIInChI=1S/C22H32N2O3S/c1-15-6-9-21(27-2)22(10-15)28(25,26)23-12-16-11-18(14-23)20-5-3-4-19(17-7-8-17)24(20)13-16/h6,9-10,16-20H,3-5,7-8,11-14H2,1-2H3/t16-,18+,19+,20-/m0/s1
InChIKeyLMXYWSLZKRZGAJ-NBYUQASBSA-N
XLogP3.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 1125110
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CID 164632955
4-(2-methoxy-5-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2933021
(3R,4S)-4-cyclopropyl-1-(2-methoxy-5-methylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 86282932
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CID 121164660
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-3-yl]methanol
CID 43589701
4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-2,6-dione
CID 66085376
cyclohexyl-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110347019
3,3-difluoro-1-(2-methoxy-5-methylphenyl)sulfonylazetidine
CID 167493621
1-butyl-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 113072830
1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane
CID 82252101

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,9R)-6-cyclopropyl-11-(2-methoxy-5-methylphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The IUPAC name of (1R,2S,6R,9R)-6-cyclopropyl-11-(2-methoxy-5-methylphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane (CID 165424070) is (1R,2S,6R,9R)-6-cyclopropyl-11-(2-methoxy-5-methylphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane.
What is the SMILES notation for (1R,2S,6R,9R)-6-cyclopropyl-11-(2-methoxy-5-methylphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The canonical SMILES for (1R,2S,6R,9R)-6-cyclopropyl-11-(2-methoxy-5-methylphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane is COc1ccc(C)cc1S(=O)(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCC[C@H](C3CC3)N1C2.
What is the InChIKey of (1R,2S,6R,9R)-6-cyclopropyl-11-(2-methoxy-5-methylphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The InChIKey is LMXYWSLZKRZGAJ-NBYUQASBSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-15-6-9-21(27-2)22(10-15)28(25,26)23-12-16-11-18(14-23)20-5-3-4-19(17-7-8-17)24(20)13-16/h6,9-10,16-20H,3-5,7-8,11-14H2,1-2H3/t16-,18+,19+,20-/m0/s1.
What are the key properties of (1R,2S,6R,9R)-6-cyclopropyl-11-(2-methoxy-5-methylphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane?
(1R,2S,6R,9R)-6-cyclopropyl-11-(2-methoxy-5-methylphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane has a molecular weight of 404.58 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,9R)-6-cyclopropyl-11-(2-methoxy-5-methylphenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]tridecane is sourced from PubChem (CID 165424070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).