8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol

C13H16N2O5S — CID 63763356

IUPAC8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C13H16N2O5S/c16-11-7-9-5-6-10(8-11)14(9)21(19,20)13-4-2-1-3-12(13)15(17)18/h1-4,9-11,16H,5-8H2
InChIKeyRQHDDKBLVPFASB-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.27
Rot. Bonds3

About 8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol

8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 63763356) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID63763356
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1C2CCC1CC(O)C2
InChIInChI=1S/C13H16N2O5S/c16-11-7-9-5-6-10(8-11)14(9)21(19,20)13-4-2-1-3-12(13)15(17)18/h1-4,9-11,16H,5-8H2
InChIKeyRQHDDKBLVPFASB-UHFFFAOYSA-N
XLogP1.27
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.27
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-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
2-methyl-1-(2-nitrophenyl)sulfonyl-5-propan-2-ylpyrrolidine
CID 177473183
8-(5-chloro-4-nitrothiophen-2-yl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 80735459
methyl (2S,3aR,7aR)-1-(2-nitrophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124788916
methyl 4-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]cyclohexane-1-carboxylate
CID 69299969
1-(2-nitrophenyl)sulfonylpiperazin-2-ol
CID 174480928
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
phenacyl (2S,4R)-4-hydroxy-1-(2-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
CID 41114667
N-[(3-hydroxycyclopentyl)methyl]-2-nitrobenzenesulfonamide
CID 103270198
1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939

Frequently Asked Questions

What is the IUPAC name of 8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol (CID 63763356) is 8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol is O=[N+]([O-])c1ccccc1S(=O)(=O)N1C2CCC1CC(O)C2.
What is the InChIKey of 8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is RQHDDKBLVPFASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c16-11-7-9-5-6-10(8-11)14(9)21(19,20)13-4-2-1-3-12(13)15(17)18/h1-4,9-11,16H,5-8H2.
What are the key properties of 8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol?
8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 312.35 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 63763356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).