3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonylmethyl)-1,2-benzoxazole

C15H19N3O3S — CID 120876240

IUPAC3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonylmethyl)-1,2-benzoxazole
SMILESO=S(=O)(Cc1noc2ccccc12)N1C2CCNCC1CC2
InChIInChI=1S/C15H19N3O3S/c19-22(20,18-11-5-6-12(18)9-16-8-7-11)10-14-13-3-1-2-4-15(13)21-17-14/h1-4,11-12,16H,5-10H2
InChIKeyIDKCRZJYPYQFAT-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.48
Rot. Bonds3

About 3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonylmethyl)-1,2-benzoxazole

3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonylmethyl)-1,2-benzoxazole (PubChem CID 120876240) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonylmethyl)-1,2-benzoxazole.

Molecular Properties

Compound Name3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonylmethyl)-1,2-benzoxazole
PubChem CID120876240
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonylmethyl)-1,2-benzoxazole
SMILESO=S(=O)(Cc1noc2ccccc12)N1C2CCNCC1CC2
InChIInChI=1S/C15H19N3O3S/c19-22(20,18-11-5-6-12(18)9-16-8-7-11)10-14-13-3-1-2-4-15(13)21-17-14/h1-4,11-12,16H,5-10H2
InChIKeyIDKCRZJYPYQFAT-UHFFFAOYSA-N
XLogP1.48
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-propylpiperazin-1-yl)sulfonylmethyl]-1,2-benzoxazole;hydrochloride
CID 120876191
3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole
CID 90624413
9-[(4-fluorophenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719310
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624418
3-[(3,5-dimethylpiperidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624410
(3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 120874490
3-[(3-pyrazol-1-ylpyrrolidin-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 126946494
(4aS,8aR)-6-(1,2-benzoxazol-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 124829189
1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120875499
1-(azepan-4-yl)-N-(1,2-benzoxazol-3-ylmethylsulfonyl)triazole-4-carboxamide
CID 166402596
1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120875021
1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride
CID 120875946

Frequently Asked Questions

What is the IUPAC name of 3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonylmethyl)-1,2-benzoxazole?
The IUPAC name of 3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonylmethyl)-1,2-benzoxazole (CID 120876240) is 3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonylmethyl)-1,2-benzoxazole.
What is the SMILES notation for 3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonylmethyl)-1,2-benzoxazole?
The canonical SMILES for 3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonylmethyl)-1,2-benzoxazole is O=S(=O)(Cc1noc2ccccc12)N1C2CCNCC1CC2.
What is the InChIKey of 3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonylmethyl)-1,2-benzoxazole?
The InChIKey is IDKCRZJYPYQFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c19-22(20,18-11-5-6-12(18)9-16-8-7-11)10-14-13-3-1-2-4-15(13)21-17-14/h1-4,11-12,16H,5-10H2.
What are the key properties of 3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonylmethyl)-1,2-benzoxazole?
3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonylmethyl)-1,2-benzoxazole has a molecular weight of 321.40 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonylmethyl)-1,2-benzoxazole is sourced from PubChem (CID 120876240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).