(1S,5R,6R,7R)-9-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-9-azatricyclo[5.2.1.01,6]decane

C20H28N2O2S — CID 134955131

IUPAC(1S,5R,6R,7R)-9-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-9-azatricyclo[5.2.1.01,6]decane
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3C[C@]24CCC[C@@H](N2CCCC2)[C@@H]34)cc1
InChIInChI=1S/C20H28N2O2S/c1-15-6-8-17(9-7-15)25(23,24)22-14-16-13-20(22)10-4-5-18(19(16)20)21-11-2-3-12-21/h6-9,16,18-19H,2-5,10-14H2,1H3/t16-,18+,19+,20-/m0/s1
InChIKeyZGICQTJSJKTMDP-NBYUQASBSA-N
MW360.52 g/mol
LogP3.02
Rot. Bonds3

About (1S,5R,6R,7R)-9-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-9-azatricyclo[5.2.1.01,6]decane

(1S,5R,6R,7R)-9-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-9-azatricyclo[5.2.1.01,6]decane (PubChem CID 134955131) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is (1S,5R,6R,7R)-9-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-9-azatricyclo[5.2.1.01,6]decane.

Molecular Properties

Compound Name(1S,5R,6R,7R)-9-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-9-azatricyclo[5.2.1.01,6]decane
PubChem CID134955131
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name(1S,5R,6R,7R)-9-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-9-azatricyclo[5.2.1.01,6]decane
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3C[C@]24CCC[C@@H](N2CCCC2)[C@@H]34)cc1
InChIInChI=1S/C20H28N2O2S/c1-15-6-8-17(9-7-15)25(23,24)22-14-16-13-20(22)10-4-5-18(19(16)20)21-11-2-3-12-21/h6-9,16,18-19H,2-5,10-14H2,1H3/t16-,18+,19+,20-/m0/s1
InChIKeyZGICQTJSJKTMDP-NBYUQASBSA-N
XLogP3.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,7R)-9-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-9-azatricyclo[5.2.1.01,6]decane?
The IUPAC name of (1S,5R,6R,7R)-9-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-9-azatricyclo[5.2.1.01,6]decane (CID 134955131) is (1S,5R,6R,7R)-9-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-9-azatricyclo[5.2.1.01,6]decane.
What is the SMILES notation for (1S,5R,6R,7R)-9-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-9-azatricyclo[5.2.1.01,6]decane?
The canonical SMILES for (1S,5R,6R,7R)-9-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-9-azatricyclo[5.2.1.01,6]decane is Cc1ccc(S(=O)(=O)N2C[C@@H]3C[C@]24CCC[C@@H](N2CCCC2)[C@@H]34)cc1.
What is the InChIKey of (1S,5R,6R,7R)-9-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-9-azatricyclo[5.2.1.01,6]decane?
The InChIKey is ZGICQTJSJKTMDP-NBYUQASBSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-15-6-8-17(9-7-15)25(23,24)22-14-16-13-20(22)10-4-5-18(19(16)20)21-11-2-3-12-21/h6-9,16,18-19H,2-5,10-14H2,1H3/t16-,18+,19+,20-/m0/s1.
What are the key properties of (1S,5R,6R,7R)-9-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-9-azatricyclo[5.2.1.01,6]decane?
(1S,5R,6R,7R)-9-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-9-azatricyclo[5.2.1.01,6]decane has a molecular weight of 360.52 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,7R)-9-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-9-azatricyclo[5.2.1.01,6]decane is sourced from PubChem (CID 134955131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).