methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride

C15H21ClN2O4S — CID 120719611

IUPACmethyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1.Cl
InChIInChI=1S/C15H20N2O4S.ClH/c1-21-15(18)11-2-6-14(7-3-11)22(19,20)17-12-4-5-13(17)10-16-9-8-12;/h2-3,6-7,12-13,16H,4-5,8-10H2,1H3;1H
InChIKeyWJVRVDPIVUIZDW-UHFFFAOYSA-N
MW360.86 g/mol
LogP1.41
Rot. Bonds3

About methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride

methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride (PubChem CID 120719611) has the molecular formula C15H21ClN2O4S and a molecular weight of 360.86 g/mol. Its IUPAC name is methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride
PubChem CID120719611
Molecular FormulaC15H21ClN2O4S
Molecular Weight360.86 g/mol
Exact Mass360.09
IUPAC Namemethyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1.Cl
InChIInChI=1S/C15H20N2O4S.ClH/c1-21-15(18)11-2-6-14(7-3-11)22(19,20)17-12-4-5-13(17)10-16-9-8-12;/h2-3,6-7,12-13,16H,4-5,8-10H2,1H3;1H
InChIKeyWJVRVDPIVUIZDW-UHFFFAOYSA-N
XLogP1.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.86
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride with MolForge

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Related Compounds

methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate;hydrochloride
CID 120719064
9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719614
9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719776
9-(4-fluorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719189
9-(4-phenylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719324
9-(4-ethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719292
9-(4-propan-2-yloxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719820
methyl 4-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 120723104
methyl 4-[[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate
CID 71808995
methyl 5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-4-methoxythiophene-2-carboxylate;hydrochloride
CID 120719174
9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719391
9-[4-(3-methylbutoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719126

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride?
The IUPAC name of methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride (CID 120719611) is methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride.
What is the SMILES notation for methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride?
The canonical SMILES for methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride is COC(=O)c1ccc(S(=O)(=O)N2C3CCNCC2CC3)cc1.Cl.
What is the InChIKey of methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride?
The InChIKey is WJVRVDPIVUIZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S.ClH/c1-21-15(18)11-2-6-14(7-3-11)22(19,20)17-12-4-5-13(17)10-16-9-8-12;/h2-3,6-7,12-13,16H,4-5,8-10H2,1H3;1H.
What are the key properties of methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride?
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride has a molecular weight of 360.86 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride is sourced from PubChem (CID 120719611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).