methyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride

C15H20Cl2N2O4S — CID 119989643

IUPACmethyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cl)cc1S(=O)(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C15H19ClN2O4S.ClH/c1-22-15(19)13-5-2-10(16)8-14(13)23(20,21)18-7-6-11-3-4-12(9-18)17-11;/h2,5,8,11-12,17H,3-4,6-7,9H2,1H3;1H
InChIKeyPTCWYSZNPHNRAK-UHFFFAOYSA-N
MW395.31 g/mol
LogP2.06
Rot. Bonds3

About methyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride

methyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride (PubChem CID 119989643) has the molecular formula C15H20Cl2N2O4S and a molecular weight of 395.31 g/mol. Its IUPAC name is methyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride
PubChem CID119989643
Molecular FormulaC15H20Cl2N2O4S
Molecular Weight395.31 g/mol
Exact Mass394.05
IUPAC Namemethyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cl)cc1S(=O)(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C15H19ClN2O4S.ClH/c1-22-15(19)13-5-2-10(16)8-14(13)23(20,21)18-7-6-11-3-4-12(9-18)17-11;/h2,5,8,11-12,17H,3-4,6-7,9H2,1H3;1H
InChIKeyPTCWYSZNPHNRAK-UHFFFAOYSA-N
XLogP2.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989607
methyl 4-chloro-2-(2-methylpiperazin-1-yl)sulfonylbenzoate;hydrochloride
CID 119970165
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989263
3-[5-chloro-2-(1-methoxypropan-2-yloxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711824
3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989439
methyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 103916501
methyl 4-chloro-2-(piperidin-4-ylsulfamoyl)benzoate
CID 119960838
dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119979827
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonylmethyl)benzoate
CID 119989454
4-chloro-2-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 22748532
methyl 4-chloro-2-(2-piperazin-1-ylethylsulfamoyl)benzoate
CID 119966710
5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride
CID 119989115

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride?
The IUPAC name of methyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride (CID 119989643) is methyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride.
What is the SMILES notation for methyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride?
The canonical SMILES for methyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride is COC(=O)c1ccc(Cl)cc1S(=O)(=O)N1CCC2CCC(C1)N2.Cl.
What is the InChIKey of methyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride?
The InChIKey is PTCWYSZNPHNRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4S.ClH/c1-22-15(19)13-5-2-10(16)8-14(13)23(20,21)18-7-6-11-3-4-12(9-18)17-11;/h2,5,8,11-12,17H,3-4,6-7,9H2,1H3;1H.
What are the key properties of methyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride?
methyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride has a molecular weight of 395.31 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride is sourced from PubChem (CID 119989643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).