3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-N,N-dimethylbenzamide;hydrochloride

C16H24ClN3O3S — CID 119989345

IUPAC3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-N,N-dimethylbenzamide;hydrochloride
SMILESCN(C)C(=O)c1cccc(S(=O)(=O)N2CCC3CCC(C2)N3)c1.Cl
InChIInChI=1S/C16H23N3O3S.ClH/c1-18(2)16(20)12-4-3-5-15(10-12)23(21,22)19-9-8-13-6-7-14(11-19)17-13;/h3-5,10,13-14,17H,6-9,11H2,1-2H3;1H
InChIKeyXVYQUEGZWZUCBJ-UHFFFAOYSA-N
MW373.91 g/mol
LogP1.33
Rot. Bonds3

About 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-N,N-dimethylbenzamide;hydrochloride

3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-N,N-dimethylbenzamide;hydrochloride (PubChem CID 119989345) has the molecular formula C16H24ClN3O3S and a molecular weight of 373.91 g/mol. Its IUPAC name is 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-N,N-dimethylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-N,N-dimethylbenzamide;hydrochloride
PubChem CID119989345
Molecular FormulaC16H24ClN3O3S
Molecular Weight373.91 g/mol
Exact Mass373.12
IUPAC Name3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-N,N-dimethylbenzamide;hydrochloride
SMILESCN(C)C(=O)c1cccc(S(=O)(=O)N2CCC3CCC(C2)N3)c1.Cl
InChIInChI=1S/C16H23N3O3S.ClH/c1-18(2)16(20)12-4-3-5-15(10-12)23(21,22)19-9-8-13-6-7-14(11-19)17-13;/h3-5,10,13-14,17H,6-9,11H2,1-2H3;1H
InChIKeyXVYQUEGZWZUCBJ-UHFFFAOYSA-N
XLogP1.33
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-N,N-dimethylbenzamide;hydrochloride
CID 120665509
N,N-dimethyl-3-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzamide
CID 99931342
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 119638414
N,N-dimethyl-3-(2-methylpiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119969871
N,N-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonylbenzamide
CID 77089358
3-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide
CID 124859619
4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide
CID 115314215
3-naphthalen-2-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989319
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989263
N-cyclopentyl-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17465764
N-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methylphenyl]acetamide
CID 119989372

Frequently Asked Questions

What is the IUPAC name of 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-N,N-dimethylbenzamide;hydrochloride?
The IUPAC name of 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-N,N-dimethylbenzamide;hydrochloride (CID 119989345) is 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-N,N-dimethylbenzamide;hydrochloride.
What is the SMILES notation for 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-N,N-dimethylbenzamide;hydrochloride?
The canonical SMILES for 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-N,N-dimethylbenzamide;hydrochloride is CN(C)C(=O)c1cccc(S(=O)(=O)N2CCC3CCC(C2)N3)c1.Cl.
What is the InChIKey of 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-N,N-dimethylbenzamide;hydrochloride?
The InChIKey is XVYQUEGZWZUCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S.ClH/c1-18(2)16(20)12-4-3-5-15(10-12)23(21,22)19-9-8-13-6-7-14(11-19)17-13;/h3-5,10,13-14,17H,6-9,11H2,1-2H3;1H.
What are the key properties of 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-N,N-dimethylbenzamide;hydrochloride?
3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-N,N-dimethylbenzamide;hydrochloride has a molecular weight of 373.91 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-N,N-dimethylbenzamide;hydrochloride is sourced from PubChem (CID 119989345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).