5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride

C15H22ClN3O4S — CID 119989115

IUPAC5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)cc1C(N)=O.Cl
InChIInChI=1S/C15H21N3O4S.ClH/c1-22-14-5-4-12(8-13(14)15(16)19)23(20,21)18-7-6-10-2-3-11(9-18)17-10;/h4-5,8,10-11,17H,2-3,6-7,9H2,1H3,(H2,16,19);1H
InChIKeyCXSMZAWIMIBDOR-UHFFFAOYSA-N
MW375.88 g/mol
LogP0.73
Rot. Bonds4

About 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride

5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride (PubChem CID 119989115) has the molecular formula C15H22ClN3O4S and a molecular weight of 375.88 g/mol. Its IUPAC name is 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride.

Molecular Properties

Compound Name5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride
PubChem CID119989115
Molecular FormulaC15H22ClN3O4S
Molecular Weight375.88 g/mol
Exact Mass375.10
IUPAC Name5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)cc1C(N)=O.Cl
InChIInChI=1S/C15H21N3O4S.ClH/c1-22-14-5-4-12(8-13(14)15(16)19)23(20,21)18-7-6-10-2-3-11(9-18)17-10;/h4-5,8,10-11,17H,2-3,6-7,9H2,1H3,(H2,16,19);1H
InChIKeyCXSMZAWIMIBDOR-UHFFFAOYSA-N
XLogP0.73
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-amino-3-methylpiperidin-1-yl)sulfonyl-2-methoxybenzamide
CID 119983942
2-methoxy-5-[4-(methylamino)piperidin-1-yl]sulfonylbenzamide;hydrochloride
CID 119979778
3-(4-fluoro-3-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711818
2-[1-(3-carbamoyl-4-methoxyphenyl)sulfonylpiperidin-4-yl]acetic acid
CID 146024578
2-methoxy-5-(4-methylsulfonylpiperazin-1-yl)sulfonylbenzamide
CID 171134280
4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide
CID 115314215
5-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)-2-methoxybenzamide;hydrochloride
CID 119967644
3-(3,5-dimethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989667
2-methoxy-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531339
methyl 1-[1-(3-carbamoyl-4-methoxyphenyl)sulfonylazetidin-3-yl]piperidine-4-carboxylate
CID 146024645
5-(8-azabicyclo[3.2.1]octan-3-ylsulfamoyl)-2-methoxybenzamide
CID 119967645
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989263

Frequently Asked Questions

What is the IUPAC name of 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride?
The IUPAC name of 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride (CID 119989115) is 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride.
What is the SMILES notation for 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride?
The canonical SMILES for 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride is COc1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)cc1C(N)=O.Cl.
What is the InChIKey of 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride?
The InChIKey is CXSMZAWIMIBDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S.ClH/c1-22-14-5-4-12(8-13(14)15(16)19)23(20,21)18-7-6-10-2-3-11(9-18)17-10;/h4-5,8,10-11,17H,2-3,6-7,9H2,1H3,(H2,16,19);1H.
What are the key properties of 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride?
5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride has a molecular weight of 375.88 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride is sourced from PubChem (CID 119989115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).