(1R,5R)-2,2-dimethyl-8-(4-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-6-en-3-one

C15H16N2O5S — CID 138965052

IUPAC(1R,5R)-2,2-dimethyl-8-(4-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1(C)C(=O)C[C@@H]2C=C[C@H]1N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O5S/c1-15(2)13-8-5-11(9-14(15)18)16(13)23(21,22)12-6-3-10(4-7-12)17(19)20/h3-8,11,13H,9H2,1-2H3/t11-,13+/m0/s1
InChIKeyIJDWUMAIEMNWMQ-WCQYABFASA-N
MW336.37 g/mol
LogP1.89
Rot. Bonds3

About (1R,5R)-2,2-dimethyl-8-(4-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-6-en-3-one

(1R,5R)-2,2-dimethyl-8-(4-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 138965052) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is (1R,5R)-2,2-dimethyl-8-(4-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,5R)-2,2-dimethyl-8-(4-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-6-en-3-one
PubChem CID138965052
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name(1R,5R)-2,2-dimethyl-8-(4-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1(C)C(=O)C[C@@H]2C=C[C@H]1N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O5S/c1-15(2)13-8-5-11(9-14(15)18)16(13)23(21,22)12-6-3-10(4-7-12)17(19)20/h3-8,11,13H,9H2,1-2H3/t11-,13+/m0/s1
InChIKeyIJDWUMAIEMNWMQ-WCQYABFASA-N
XLogP1.89
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,5R)-2,2-dimethyl-8-(4-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-6-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-1-(4-nitrophenyl)sulfonyl-4-phenylpyrrolidine
CID 156698197
N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817
(1S,5R,8S)-11-(4-nitrophenyl)sulfonyl-4-oxa-11-azatricyclo[6.2.1.01,5]undec-9-en-6-one
CID 138966159
3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120779851
(1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine
CID 99779560
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
1-N,1-N,5-N,5-N-tetrafluoro-3,7-bis[(4-nitrophenyl)sulfonyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-1,5-diamine
CID 10627405
3-amino-1-(4-nitrophenyl)sulfonylazetidin-2-one
CID 175772702
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 39977653
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
(5S,10S)-7-(4-nitrophenyl)sulfonyl-10-phenyl-7-azaspiro[4.5]decane-4,6,8-trione
CID 102335486
1-(2-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1087313

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-2,2-dimethyl-8-(4-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,5R)-2,2-dimethyl-8-(4-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-6-en-3-one (CID 138965052) is (1R,5R)-2,2-dimethyl-8-(4-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,5R)-2,2-dimethyl-8-(4-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,5R)-2,2-dimethyl-8-(4-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-6-en-3-one is CC1(C)C(=O)C[C@@H]2C=C[C@H]1N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1R,5R)-2,2-dimethyl-8-(4-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is IJDWUMAIEMNWMQ-WCQYABFASA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-15(2)13-8-5-11(9-14(15)18)16(13)23(21,22)12-6-3-10(4-7-12)17(19)20/h3-8,11,13H,9H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (1R,5R)-2,2-dimethyl-8-(4-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
(1R,5R)-2,2-dimethyl-8-(4-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 336.37 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-2,2-dimethyl-8-(4-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 138965052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).