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

C12H15ClN2O2S — CID 25192963

IUPAC(1S,4S)-2-(4-chlorophenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O2S/c1-14-7-11-6-10(14)8-15(11)18(16,17)12-4-2-9(13)3-5-12/h2-5,10-11H,6-8H2,1H3/t10-,11-/m0/s1
InChIKeyOVQOCEREIVFSCG-QWRGUYRKSA-N
MW286.78 g/mol
LogP1.42
Rot. Bonds2

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

(1S,4S)-2-(4-chlorophenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 25192963) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is (1S,4S)-2-(4-chlorophenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-(4-chlorophenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID25192963
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name(1S,4S)-2-(4-chlorophenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCN1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O2S/c1-14-7-11-6-10(14)8-15(11)18(16,17)12-4-2-9(13)3-5-12/h2-5,10-11H,6-8H2,1H3/t10-,11-/m0/s1
InChIKeyOVQOCEREIVFSCG-QWRGUYRKSA-N
XLogP1.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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4-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)benzenesulfonamide
CID 2325556
3-chloro-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 57395160
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CID 5155899

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(4-chlorophenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-(4-chlorophenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane (CID 25192963) is (1S,4S)-2-(4-chlorophenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-(4-chlorophenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-(4-chlorophenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane is CN1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (1S,4S)-2-(4-chlorophenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is OVQOCEREIVFSCG-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-14-7-11-6-10(14)8-15(11)18(16,17)12-4-2-9(13)3-5-12/h2-5,10-11H,6-8H2,1H3/t10-,11-/m0/s1.
What are the key properties of (1S,4S)-2-(4-chlorophenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-(4-chlorophenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 286.78 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(4-chlorophenyl)sulfonyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 25192963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).