(1S,4R,6S,9R)-4-methyl-13-(2-nitrophenyl)sulfonyl-13-azatricyclo[7.7.0.01,6]hexadecane-2,8-dione

C22H28N2O6S — CID 59053242

IUPAC(1S,4R,6S,9R)-4-methyl-13-(2-nitrophenyl)sulfonyl-13-azatricyclo[7.7.0.01,6]hexadecane-2,8-dione
SMILESC[C@H]1CC(=O)[C@]23CCCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CCC[C@H]2C(=O)C[C@@H]3C1
InChIInChI=1S/C22H28N2O6S/c1-15-12-16-14-19(25)17-6-4-10-23(11-5-9-22(16,17)21(26)13-15)31(29,30)20-8-3-2-7-18(20)24(27)28/h2-3,7-8,15-17H,4-6,9-14H2,1H3/t15-,16+,17+,22+/m1/s1
InChIKeyZDDDYJINFKBUGY-VLMPBXDWSA-N
MW448.54 g/mol
LogP3.35
Rot. Bonds3

About (1S,4R,6S,9R)-4-methyl-13-(2-nitrophenyl)sulfonyl-13-azatricyclo[7.7.0.01,6]hexadecane-2,8-dione

(1S,4R,6S,9R)-4-methyl-13-(2-nitrophenyl)sulfonyl-13-azatricyclo[7.7.0.01,6]hexadecane-2,8-dione (PubChem CID 59053242) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is (1S,4R,6S,9R)-4-methyl-13-(2-nitrophenyl)sulfonyl-13-azatricyclo[7.7.0.01,6]hexadecane-2,8-dione.

Molecular Properties

Compound Name(1S,4R,6S,9R)-4-methyl-13-(2-nitrophenyl)sulfonyl-13-azatricyclo[7.7.0.01,6]hexadecane-2,8-dione
PubChem CID59053242
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name(1S,4R,6S,9R)-4-methyl-13-(2-nitrophenyl)sulfonyl-13-azatricyclo[7.7.0.01,6]hexadecane-2,8-dione
SMILESC[C@H]1CC(=O)[C@]23CCCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CCC[C@H]2C(=O)C[C@@H]3C1
InChIInChI=1S/C22H28N2O6S/c1-15-12-16-14-19(25)17-6-4-10-23(11-5-9-22(16,17)21(26)13-15)31(29,30)20-8-3-2-7-18(20)24(27)28/h2-3,7-8,15-17H,4-6,9-14H2,1H3/t15-,16+,17+,22+/m1/s1
InChIKeyZDDDYJINFKBUGY-VLMPBXDWSA-N
XLogP3.35
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.35
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

1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315
1-(2-nitrophenyl)sulfonyl-1,5-diazocane
CID 121014557
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
tert-butyl (1S,6S)-4-methyl-2,8-dioxo-13-azatricyclo[7.7.0.01,6]hexadecane-13-carboxylate
CID 135025003
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
3-(4-fluorophenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 90608906
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 35295727
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119981791
1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,9R)-4-methyl-13-(2-nitrophenyl)sulfonyl-13-azatricyclo[7.7.0.01,6]hexadecane-2,8-dione?
The IUPAC name of (1S,4R,6S,9R)-4-methyl-13-(2-nitrophenyl)sulfonyl-13-azatricyclo[7.7.0.01,6]hexadecane-2,8-dione (CID 59053242) is (1S,4R,6S,9R)-4-methyl-13-(2-nitrophenyl)sulfonyl-13-azatricyclo[7.7.0.01,6]hexadecane-2,8-dione.
What is the SMILES notation for (1S,4R,6S,9R)-4-methyl-13-(2-nitrophenyl)sulfonyl-13-azatricyclo[7.7.0.01,6]hexadecane-2,8-dione?
The canonical SMILES for (1S,4R,6S,9R)-4-methyl-13-(2-nitrophenyl)sulfonyl-13-azatricyclo[7.7.0.01,6]hexadecane-2,8-dione is C[C@H]1CC(=O)[C@]23CCCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CCC[C@H]2C(=O)C[C@@H]3C1.
What is the InChIKey of (1S,4R,6S,9R)-4-methyl-13-(2-nitrophenyl)sulfonyl-13-azatricyclo[7.7.0.01,6]hexadecane-2,8-dione?
The InChIKey is ZDDDYJINFKBUGY-VLMPBXDWSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-15-12-16-14-19(25)17-6-4-10-23(11-5-9-22(16,17)21(26)13-15)31(29,30)20-8-3-2-7-18(20)24(27)28/h2-3,7-8,15-17H,4-6,9-14H2,1H3/t15-,16+,17+,22+/m1/s1.
What are the key properties of (1S,4R,6S,9R)-4-methyl-13-(2-nitrophenyl)sulfonyl-13-azatricyclo[7.7.0.01,6]hexadecane-2,8-dione?
(1S,4R,6S,9R)-4-methyl-13-(2-nitrophenyl)sulfonyl-13-azatricyclo[7.7.0.01,6]hexadecane-2,8-dione has a molecular weight of 448.54 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,9R)-4-methyl-13-(2-nitrophenyl)sulfonyl-13-azatricyclo[7.7.0.01,6]hexadecane-2,8-dione is sourced from PubChem (CID 59053242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).