9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane

C15H21N3O4S — CID 133402711

IUPAC9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1C2CCC1CN(c1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1)CC2
InChIInChI=1S/C15H21N3O4S/c1-16-11-3-4-13(16)10-17(8-7-11)12-5-6-14(18(19)20)15(9-12)23(2,21)22/h5-6,9,11,13H,3-4,7-8,10H2,1-2H3
InChIKeyXVBPISSIWMRFKM-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.67
Rot. Bonds3

About 9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane

9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 133402711) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID133402711
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1C2CCC1CN(c1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1)CC2
InChIInChI=1S/C15H21N3O4S/c1-16-11-3-4-13(16)10-17(8-7-11)12-5-6-14(18(19)20)15(9-12)23(2,21)22/h5-6,9,11,13H,3-4,7-8,10H2,1-2H3
InChIKeyXVBPISSIWMRFKM-UHFFFAOYSA-N
XLogP1.67
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(2-methylpropoxy)-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine
CID 133412591
1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane
CID 133401780
[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 133401297
4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole
CID 133391314
3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
CID 133341418
2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 115501200
2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylsulfonyl-4-nitrophenyl)morpholine
CID 133401501
1-methyl-4-[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]pyrazole
CID 133401264
1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine
CID 133400573
1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 133341033
1-(3-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 22320998
5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133402192

Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane (CID 133402711) is 9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane is CN1C2CCC1CN(c1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1)CC2.
What is the InChIKey of 9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is XVBPISSIWMRFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-16-11-3-4-13(16)10-17(8-7-11)12-5-6-14(18(19)20)15(9-12)23(2,21)22/h5-6,9,11,13H,3-4,7-8,10H2,1-2H3.
What are the key properties of 9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane?
9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 339.42 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 133402711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).