4-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2-chlorophenyl)-3-nitrobenzenesulfonamide

C19H18ClN3O4S — CID 98239569

IUPAC4-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2-chlorophenyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1[C@H]2CC=C[C@H]1CC2
InChIInChI=1S/C19H18ClN3O4S/c20-16-6-1-2-7-17(16)21-28(26,27)15-10-11-18(19(12-15)23(24)25)22-13-4-3-5-14(22)9-8-13/h1-4,6-7,10-14,21H,5,8-9H2/t13-,14-/m0/s1
InChIKeyQVGBFWYKPOGYHB-KBPBESRZSA-N
MW419.89 g/mol
LogP4.35
Rot. Bonds5

About 4-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2-chlorophenyl)-3-nitrobenzenesulfonamide

4-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2-chlorophenyl)-3-nitrobenzenesulfonamide (PubChem CID 98239569) has the molecular formula C19H18ClN3O4S and a molecular weight of 419.89 g/mol. Its IUPAC name is 4-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2-chlorophenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2-chlorophenyl)-3-nitrobenzenesulfonamide
PubChem CID98239569
Molecular FormulaC19H18ClN3O4S
Molecular Weight419.89 g/mol
Exact Mass419.07
IUPAC Name4-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2-chlorophenyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1[C@H]2CC=C[C@H]1CC2
InChIInChI=1S/C19H18ClN3O4S/c20-16-6-1-2-7-17(16)21-28(26,27)15-10-11-18(19(12-15)23(24)25)22-13-4-3-5-14(22)9-8-13/h1-4,6-7,10-14,21H,5,8-9H2/t13-,14-/m0/s1
InChIKeyQVGBFWYKPOGYHB-KBPBESRZSA-N
XLogP4.35
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 54.35
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2-chlorophenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2-chlorophenyl)-3-nitrobenzenesulfonamide (CID 98239569) is 4-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2-chlorophenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2-chlorophenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2-chlorophenyl)-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1[C@H]2CC=C[C@H]1CC2.
What is the InChIKey of 4-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2-chlorophenyl)-3-nitrobenzenesulfonamide?
The InChIKey is QVGBFWYKPOGYHB-KBPBESRZSA-N. The full InChI is InChI=1S/C19H18ClN3O4S/c20-16-6-1-2-7-17(16)21-28(26,27)15-10-11-18(19(12-15)23(24)25)22-13-4-3-5-14(22)9-8-13/h1-4,6-7,10-14,21H,5,8-9H2/t13-,14-/m0/s1.
What are the key properties of 4-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2-chlorophenyl)-3-nitrobenzenesulfonamide?
4-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2-chlorophenyl)-3-nitrobenzenesulfonamide has a molecular weight of 419.89 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5R)-8-azabicyclo[3.2.1]oct-2-en-8-yl]-N-(2-chlorophenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 98239569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).