N-[(1R,2R,5R,6R)-2,6-dichloro-9lambda4-thiabicyclo[3.3.1]nonan-9-ylidene]-2-nitrobenzenesulfonamide

C14H16Cl2N2O4S2 — CID 10645282

IUPACN-[(1R,2R,5R,6R)-2,6-dichloro-9lambda4-thiabicyclo[3.3.1]nonan-9-ylidene]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N=S1[C@@H]2CC[C@@H](Cl)[C@H]1CC[C@H]2Cl
InChIInChI=1S/C14H16Cl2N2O4S2/c15-9-5-7-12-10(16)6-8-13(9)23(12)17-24(21,22)14-4-2-1-3-11(14)18(19)20/h1-4,9-10,12-13H,5-8H2/t9-,10-,12-,13-/m1/s1
InChIKeyHYMKODDYLFKIBN-FPQZTECRSA-N
MW411.33 g/mol
LogP3.62
Rot. Bonds3

About N-[(1R,2R,5R,6R)-2,6-dichloro-9lambda4-thiabicyclo[3.3.1]nonan-9-ylidene]-2-nitrobenzenesulfonamide

N-[(1R,2R,5R,6R)-2,6-dichloro-9lambda4-thiabicyclo[3.3.1]nonan-9-ylidene]-2-nitrobenzenesulfonamide (PubChem CID 10645282) has the molecular formula C14H16Cl2N2O4S2 and a molecular weight of 411.33 g/mol. Its IUPAC name is N-[(1R,2R,5R,6R)-2,6-dichloro-9lambda4-thiabicyclo[3.3.1]nonan-9-ylidene]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R,5R,6R)-2,6-dichloro-9lambda4-thiabicyclo[3.3.1]nonan-9-ylidene]-2-nitrobenzenesulfonamide
PubChem CID10645282
Molecular FormulaC14H16Cl2N2O4S2
Molecular Weight411.33 g/mol
Exact Mass409.99
IUPAC NameN-[(1R,2R,5R,6R)-2,6-dichloro-9lambda4-thiabicyclo[3.3.1]nonan-9-ylidene]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N=S1[C@@H]2CC[C@@H](Cl)[C@H]1CC[C@H]2Cl
InChIInChI=1S/C14H16Cl2N2O4S2/c15-9-5-7-12-10(16)6-8-13(9)23(12)17-24(21,22)14-4-2-1-3-11(14)18(19)20/h1-4,9-10,12-13H,5-8H2/t9-,10-,12-,13-/m1/s1
InChIKeyHYMKODDYLFKIBN-FPQZTECRSA-N
XLogP3.62
TPSA89.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 106441995
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(NE)-N-(2,2-dimethylpropylidene)-2-nitrobenzenesulfonamide
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CID 141179187
N-cyclopentyloxy-2-nitrobenzenesulfonamide
CID 83228764
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CID 64722220
2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide
CID 139050589
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CID 143845795
N'-(2-nitrophenyl)sulfonylbenzenecarboximidamide
CID 2945274
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5R,6R)-2,6-dichloro-9lambda4-thiabicyclo[3.3.1]nonan-9-ylidene]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(1R,2R,5R,6R)-2,6-dichloro-9lambda4-thiabicyclo[3.3.1]nonan-9-ylidene]-2-nitrobenzenesulfonamide (CID 10645282) is N-[(1R,2R,5R,6R)-2,6-dichloro-9lambda4-thiabicyclo[3.3.1]nonan-9-ylidene]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R,5R,6R)-2,6-dichloro-9lambda4-thiabicyclo[3.3.1]nonan-9-ylidene]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1R,2R,5R,6R)-2,6-dichloro-9lambda4-thiabicyclo[3.3.1]nonan-9-ylidene]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)N=S1[C@@H]2CC[C@@H](Cl)[C@H]1CC[C@H]2Cl.
What is the InChIKey of N-[(1R,2R,5R,6R)-2,6-dichloro-9lambda4-thiabicyclo[3.3.1]nonan-9-ylidene]-2-nitrobenzenesulfonamide?
The InChIKey is HYMKODDYLFKIBN-FPQZTECRSA-N. The full InChI is InChI=1S/C14H16Cl2N2O4S2/c15-9-5-7-12-10(16)6-8-13(9)23(12)17-24(21,22)14-4-2-1-3-11(14)18(19)20/h1-4,9-10,12-13H,5-8H2/t9-,10-,12-,13-/m1/s1.
What are the key properties of N-[(1R,2R,5R,6R)-2,6-dichloro-9lambda4-thiabicyclo[3.3.1]nonan-9-ylidene]-2-nitrobenzenesulfonamide?
N-[(1R,2R,5R,6R)-2,6-dichloro-9lambda4-thiabicyclo[3.3.1]nonan-9-ylidene]-2-nitrobenzenesulfonamide has a molecular weight of 411.33 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5R,6R)-2,6-dichloro-9lambda4-thiabicyclo[3.3.1]nonan-9-ylidene]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 10645282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).