4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide

C14H19N3O3S — CID 115314215

IUPAC4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide
SMILESNC(=O)c1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C14H19N3O3S/c15-14(18)10-1-5-13(6-2-10)21(19,20)17-8-7-11-3-4-12(9-17)16-11/h1-2,5-6,11-12,16H,3-4,7-9H2,(H2,15,18)
InChIKeyBOFYZTAANDRVRY-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.30
Rot. Bonds3

About 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide

4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide (PubChem CID 115314215) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide.

Molecular Properties

Compound Name4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide
PubChem CID115314215
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide
SMILESNC(=O)c1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C14H19N3O3S/c15-14(18)10-1-5-13(6-2-10)21(19,20)17-8-7-11-3-4-12(9-17)16-11/h1-2,5-6,11-12,16H,3-4,7-9H2,(H2,15,18)
InChIKeyBOFYZTAANDRVRY-UHFFFAOYSA-N
XLogP0.30
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989263
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478
4-piperazin-1-ylsulfonylbenzamide
CID 7131265
5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methoxybenzamide;hydrochloride
CID 119989115
4-[3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzamide
CID 43589644
4-(3,5-dimethylpiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119980481
3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314182
4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzamide
CID 63597099
3-naphthalen-2-ylsulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989319
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzamide
CID 62357804
N-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methylphenyl]acetamide
CID 119989372
3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-N,N-dimethylbenzamide;hydrochloride
CID 119989345

Frequently Asked Questions

What is the IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide?
The IUPAC name of 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide (CID 115314215) is 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide.
What is the SMILES notation for 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide?
The canonical SMILES for 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide is NC(=O)c1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)cc1.
What is the InChIKey of 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide?
The InChIKey is BOFYZTAANDRVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c15-14(18)10-1-5-13(6-2-10)21(19,20)17-8-7-11-3-4-12(9-17)16-11/h1-2,5-6,11-12,16H,3-4,7-9H2,(H2,15,18).
What are the key properties of 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide?
4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide has a molecular weight of 309.39 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzamide is sourced from PubChem (CID 115314215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).