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

C14H20Cl2N2O2S2 — CID 120719441

IUPAC9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCSc1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1Cl.Cl
InChIInChI=1S/C14H19ClN2O2S2.ClH/c1-20-14-5-4-12(8-13(14)15)21(18,19)17-10-2-3-11(17)9-16-7-6-10;/h4-5,8,10-11,16H,2-3,6-7,9H2,1H3;1H
InChIKeyPCYNFRUKWNWVIL-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.00
Rot. Bonds3

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

9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 120719441) has the molecular formula C14H20Cl2N2O2S2 and a molecular weight of 383.37 g/mol. Its IUPAC name is 9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID120719441
Molecular FormulaC14H20Cl2N2O2S2
Molecular Weight383.37 g/mol
Exact Mass382.03
IUPAC Name9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCSc1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1Cl.Cl
InChIInChI=1S/C14H19ClN2O2S2.ClH/c1-20-14-5-4-12(8-13(14)15)21(18,19)17-10-2-3-11(17)9-16-7-6-10;/h4-5,8,10-11,16H,2-3,6-7,9H2,1H3;1H
InChIKeyPCYNFRUKWNWVIL-UHFFFAOYSA-N
XLogP3.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719225
9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719391
9-(4-fluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719189
9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719614
9-(3-propan-2-ylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719778
9-(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719800
9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719779
9-(6-bromonaphthalen-2-yl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719567
9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719324
9-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 120719704
N-[4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]ethanesulfonamide;hydrochloride
CID 120719226
9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719820

Frequently Asked Questions

What is the IUPAC name of 9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 120719441) is 9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is CSc1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1Cl.Cl.
What is the InChIKey of 9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is PCYNFRUKWNWVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S2.ClH/c1-20-14-5-4-12(8-13(14)15)21(18,19)17-10-2-3-11(17)9-16-7-6-10;/h4-5,8,10-11,16H,2-3,6-7,9H2,1H3;1H.
What are the key properties of 9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 383.37 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chloro-4-methylsulfanylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 120719441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).