(1S,4S)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane

C13H18N2O3S — CID 25192962

IUPAC(1S,4S)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C)cc1
InChIInChI=1S/C13H18N2O3S/c1-14-8-11-7-10(14)9-15(11)19(16,17)13-5-3-12(18-2)4-6-13/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyKQKXWNRNBSAKHP-QWRGUYRKSA-N
MW282.37 g/mol
LogP0.77
Rot. Bonds3

About (1S,4S)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 25192962) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is (1S,4S)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID25192962
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name(1S,4S)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C)cc1
InChIInChI=1S/C13H18N2O3S/c1-14-8-11-7-10(14)9-15(11)19(16,17)13-5-3-12(18-2)4-6-13/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyKQKXWNRNBSAKHP-QWRGUYRKSA-N
XLogP0.77
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane (CID 25192962) is (1S,4S)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane is COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C)cc1.
What is the InChIKey of (1S,4S)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is KQKXWNRNBSAKHP-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-14-8-11-7-10(14)9-15(11)19(16,17)13-5-3-12(18-2)4-6-13/h3-6,10-11H,7-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (1S,4S)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 282.37 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(4-methoxyphenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 25192962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).