3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

C14H19Cl3N2O3S — CID 119989439

IUPAC3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCOc1cc(Cl)c(S(=O)(=O)N2CCC3CCC(C2)N3)cc1Cl.Cl
InChIInChI=1S/C14H18Cl2N2O3S.ClH/c1-21-13-6-12(16)14(7-11(13)15)22(19,20)18-5-4-9-2-3-10(8-18)17-9;/h6-7,9-10,17H,2-5,8H2,1H3;1H
InChIKeyVTEVZZHPQPEHQH-UHFFFAOYSA-N
MW401.74 g/mol
LogP2.94
Rot. Bonds3

About 3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride

3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (PubChem CID 119989439) has the molecular formula C14H19Cl3N2O3S and a molecular weight of 401.74 g/mol. Its IUPAC name is 3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.

Molecular Properties

Compound Name3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
PubChem CID119989439
Molecular FormulaC14H19Cl3N2O3S
Molecular Weight401.74 g/mol
Exact Mass400.02
IUPAC Name3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
SMILESCOc1cc(Cl)c(S(=O)(=O)N2CCC3CCC(C2)N3)cc1Cl.Cl
InChIInChI=1S/C14H18Cl2N2O3S.ClH/c1-21-13-6-12(16)14(7-11(13)15)22(19,20)18-5-4-9-2-3-10(8-18)17-9;/h6-7,9-10,17H,2-5,8H2,1H3;1H
InChIKeyVTEVZZHPQPEHQH-UHFFFAOYSA-N
XLogP2.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.74
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride with MolForge

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Related Compounds

[1-(2,5-dichloro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119972086
1-(2,5-dichloro-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1085510
3-(3,5-dimethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989667
1-(2,5-dichloro-4-methoxyphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 119969956
1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 122068483
methyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride
CID 119989643
3-(2,4,6-trichlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 115314141
3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711818
1-(2-bromo-5-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982192
5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride
CID 119989115
3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989146
3-(2-bromo-3-chlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711793

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The IUPAC name of 3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride (CID 119989439) is 3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride.
What is the SMILES notation for 3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The canonical SMILES for 3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is COc1cc(Cl)c(S(=O)(=O)N2CCC3CCC(C2)N3)cc1Cl.Cl.
What is the InChIKey of 3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
The InChIKey is VTEVZZHPQPEHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3S.ClH/c1-21-13-6-12(16)14(7-11(13)15)22(19,20)18-5-4-9-2-3-10(8-18)17-9;/h6-7,9-10,17H,2-5,8H2,1H3;1H.
What are the key properties of 3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride?
3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride has a molecular weight of 401.74 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride is sourced from PubChem (CID 119989439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).