(1S,6R)-9-(3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C14H20N2O3S — CID 50948816

IUPAC(1S,6R)-9-(3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCOc1cccc(S(=O)(=O)N2[C@H]3CCNC[C@@H]2CC3)c1
InChIInChI=1S/C14H20N2O3S/c1-19-13-3-2-4-14(9-13)20(17,18)16-11-5-6-12(16)10-15-8-7-11/h2-4,9,11-12,15H,5-8,10H2,1H3/t11-,12+/m1/s1
InChIKeyNCNYYJANSYMIIB-NEPJUHHUSA-N
MW296.39 g/mol
LogP1.21
Rot. Bonds3

About (1S,6R)-9-(3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

(1S,6R)-9-(3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 50948816) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (1S,6R)-9-(3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,6R)-9-(3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID50948816
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(1S,6R)-9-(3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCOc1cccc(S(=O)(=O)N2[C@H]3CCNC[C@@H]2CC3)c1
InChIInChI=1S/C14H20N2O3S/c1-19-13-3-2-4-14(9-13)20(17,18)16-11-5-6-12(16)10-15-8-7-11/h2-4,9,11-12,15H,5-8,10H2,1H3/t11-,12+/m1/s1
InChIKeyNCNYYJANSYMIIB-NEPJUHHUSA-N
XLogP1.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9-(3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of (1S,6R)-9-(3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 50948816) is (1S,6R)-9-(3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,6R)-9-(3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,6R)-9-(3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is COc1cccc(S(=O)(=O)N2[C@H]3CCNC[C@@H]2CC3)c1.
What is the InChIKey of (1S,6R)-9-(3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is NCNYYJANSYMIIB-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-19-13-3-2-4-14(9-13)20(17,18)16-11-5-6-12(16)10-15-8-7-11/h2-4,9,11-12,15H,5-8,10H2,1H3/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-9-(3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
(1S,6R)-9-(3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 296.39 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9-(3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 50948816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).