3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C14H19ClN2O2S2 — CID 120711784

IUPAC3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCSc1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)cc1Cl
InChIInChI=1S/C14H19ClN2O2S2/c1-20-14-5-4-12(8-13(14)15)21(18,19)17-7-6-10-2-3-11(9-17)16-10/h4-5,8,10-11,16H,2-3,6-7,9H2,1H3
InChIKeyBYGGFNKXWYBHGE-UHFFFAOYSA-N
MW346.91 g/mol
LogP2.58
Rot. Bonds3

About 3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120711784) has the molecular formula C14H19ClN2O2S2 and a molecular weight of 346.91 g/mol. Its IUPAC name is 3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120711784
Molecular FormulaC14H19ClN2O2S2
Molecular Weight346.91 g/mol
Exact Mass346.06
IUPAC Name3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCSc1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)cc1Cl
InChIInChI=1S/C14H19ClN2O2S2/c1-20-14-5-4-12(8-13(14)15)21(18,19)17-7-6-10-2-3-11(9-17)16-10/h4-5,8,10-11,16H,2-3,6-7,9H2,1H3
InChIKeyBYGGFNKXWYBHGE-UHFFFAOYSA-N
XLogP2.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.91
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711799
N-[[1-(3-chloro-4-methylsulfanylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120712006
3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711818
3-naphthalen-2-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989319
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478
3-(2,4,6-trichlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 115314141
3-[3-fluoro-4-(trifluoromethyl)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120711750
3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989583
3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314182
N-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methylphenyl]acetamide
CID 119989372
4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide
CID 115314215
3-(3,5-dimethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989667

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 120711784) is 3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is CSc1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is BYGGFNKXWYBHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S2/c1-20-14-5-4-12(8-13(14)15)21(18,19)17-7-6-10-2-3-11(9-17)16-10/h4-5,8,10-11,16H,2-3,6-7,9H2,1H3.
What are the key properties of 3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 346.91 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120711784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).