N-[(1S,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]-2-nitrobenzenesulfonamide

C12H15N3O4S — CID 178194812

IUPACN-[(1S,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N[C@H]1C[C@@H]2CN[C@H]1C2
InChIInChI=1S/C12H15N3O4S/c16-15(17)11-3-1-2-4-12(11)20(18,19)14-10-6-8-5-9(10)13-7-8/h1-4,8-10,13-14H,5-7H2/t8-,9+,10+/m1/s1
InChIKeyDFVPQPOYKRHTNI-UTLUCORTSA-N
MW297.34 g/mol
LogP0.62
Rot. Bonds4

About N-[(1S,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]-2-nitrobenzenesulfonamide

N-[(1S,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]-2-nitrobenzenesulfonamide (PubChem CID 178194812) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is N-[(1S,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]-2-nitrobenzenesulfonamide
PubChem CID178194812
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC NameN-[(1S,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N[C@H]1C[C@@H]2CN[C@H]1C2
InChIInChI=1S/C12H15N3O4S/c16-15(17)11-3-1-2-4-12(11)20(18,19)14-10-6-8-5-9(10)13-7-8/h1-4,8-10,13-14H,5-7H2/t8-,9+,10+/m1/s1
InChIKeyDFVPQPOYKRHTNI-UTLUCORTSA-N
XLogP0.62
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.62
H-Bond Donors ≤ 52
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

N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide
CID 6547002
N-[(1S,2S)-2-hydroxycyclohexyl]-2-nitrobenzenesulfonamide
CID 101369255
N-[(1R,2R)-2-aminocyclopentyl]-2-nitrobenzenesulfonamide
CID 95037971
N-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide
CID 106441995
2-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723641
2-nitro-N-(thian-4-yl)benzenesulfonamide
CID 70967975
2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide
CID 139050589
N-(4-iodophenyl)-2-nitrobenzenesulfonamide
CID 1380183
N-[(3S,4S)-4-benzyl-5-oxooxolan-3-yl]-2-nitrobenzenesulfonamide
CID 139065129
2-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773
2-nitro-N-[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 99851529
N-(2-aminocyclopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 43596895

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(1S,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]-2-nitrobenzenesulfonamide (CID 178194812) is N-[(1S,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1S,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1S,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@H]1C[C@@H]2CN[C@H]1C2.
What is the InChIKey of N-[(1S,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]-2-nitrobenzenesulfonamide?
The InChIKey is DFVPQPOYKRHTNI-UTLUCORTSA-N. The full InChI is InChI=1S/C12H15N3O4S/c16-15(17)11-3-1-2-4-12(11)20(18,19)14-10-6-8-5-9(10)13-7-8/h1-4,8-10,13-14H,5-7H2/t8-,9+,10+/m1/s1.
What are the key properties of N-[(1S,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]-2-nitrobenzenesulfonamide?
N-[(1S,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]-2-nitrobenzenesulfonamide has a molecular weight of 297.34 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 178194812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).