N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide

C13H16N2O4S — CID 6547002

IUPACN-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N[C@@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C13H16N2O4S/c16-15(17)12-3-1-2-4-13(12)20(18,19)14-11-8-9-5-6-10(11)7-9/h1-4,9-11,14H,5-8H2/t9-,10+,11-/m1/s1
InChIKeyANDBBOGXHAZHQE-OUAUKWLOSA-N
MW296.35 g/mol
LogP2.06
Rot. Bonds4

About N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide

N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide (PubChem CID 6547002) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide
PubChem CID6547002
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC NameN-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N[C@@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C13H16N2O4S/c16-15(17)12-3-1-2-4-13(12)20(18,19)14-11-8-9-5-6-10(11)7-9/h1-4,9-11,14H,5-8H2/t9-,10+,11-/m1/s1
InChIKeyANDBBOGXHAZHQE-OUAUKWLOSA-N
XLogP2.06
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide 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

N-[(1S,4R,6S)-2-azabicyclo[2.2.1]heptan-6-yl]-2-nitrobenzenesulfonamide
CID 178194812
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide
CID 7462489
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
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-nitrobenzenesulfonamide
CID 11905784
1-(2-bicyclo[2.2.1]heptanyl)-4-(2-nitrophenyl)sulfonylpiperazine
CID 2902607
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 6359787
N-(2-bicyclo[2.2.1]heptanyl)-4-chlorobenzenesulfonamide
CID 2894402
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-chlorobenzenesulfonamide
CID 50898130
2-nitro-N-(thian-4-yl)benzenesulfonamide
CID 70967975
2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide
CID 139050589

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide (CID 6547002) is N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide?
The InChIKey is ANDBBOGXHAZHQE-OUAUKWLOSA-N. The full InChI is InChI=1S/C13H16N2O4S/c16-15(17)12-3-1-2-4-13(12)20(18,19)14-11-8-9-5-6-10(11)7-9/h1-4,9-11,14H,5-8H2/t9-,10+,11-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide?
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide has a molecular weight of 296.35 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 6547002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).