3-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C15H21N3O4S — CID 120711838

IUPAC3-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC3CCC(C2)N3)c1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4S/c1-10-3-4-11(2)15(14(10)18(19)20)23(21,22)17-8-7-12-5-6-13(9-17)16-12/h3-4,12-13,16H,5-9H2,1-2H3
InChIKeyCIZBQADBUMULBA-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.73
Rot. Bonds3

About 3-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

3-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 120711838) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 3-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID120711838
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name3-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC3CCC(C2)N3)c1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O4S/c1-10-3-4-11(2)15(14(10)18(19)20)23(21,22)17-8-7-12-5-6-13(9-17)16-12/h3-4,12-13,16H,5-9H2,1-2H3
InChIKeyCIZBQADBUMULBA-UHFFFAOYSA-N
XLogP1.73
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120706103
3-(3-methyl-4-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989583
N-(cyclopropylmethyl)-1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-amine
CID 120711464
2-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
CID 120712837
1-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-yl]piperazin-2-one;hydrochloride
CID 120712921
3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 120712468
3-(2-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989146
3-(4-bromo-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989517
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 119989478
N-[5-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-2-methylphenyl]acetamide
CID 119989372
3-(1H-pyrrol-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314182
3-(2,4,6-trichlorophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 115314141

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 120711838) is 3-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is Cc1ccc(C)c(S(=O)(=O)N2CCC3CCC(C2)N3)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is CIZBQADBUMULBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-10-3-4-11(2)15(14(10)18(19)20)23(21,22)17-8-7-12-5-6-13(9-17)16-12/h3-4,12-13,16H,5-9H2,1-2H3.
What are the key properties of 3-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
3-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 339.42 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 120711838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).