2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

C19H25N3O5S — CID 18558161

IUPAC2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H25N3O5S/c23-19(13-16-12-14-5-6-15(16)11-14)20-7-9-21(10-8-20)28(26,27)18-4-2-1-3-17(18)22(24)25/h1-4,14-16H,5-13H2/t14-,15-,16-/m1/s1
InChIKeyREQKQNBPTKCGHN-BZUAXINKSA-N
MW407.49 g/mol
LogP2.25
Rot. Bonds5

About 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 18558161) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID18558161
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H25N3O5S/c23-19(13-16-12-14-5-6-15(16)11-14)20-7-9-21(10-8-20)28(26,27)18-4-2-1-3-17(18)22(24)25/h1-4,14-16H,5-13H2/t14-,15-,16-/m1/s1
InChIKeyREQKQNBPTKCGHN-BZUAXINKSA-N
XLogP2.25
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.25
H-Bond Donors ≤ 50
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

2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18558160
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 6359787
1-(2-bicyclo[2.2.1]heptanyl)-4-(2-nitrophenyl)sulfonylpiperazine
CID 2902607
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 11939718
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 11920150
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 11918868
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethanone
CID 21174323
3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60594247
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26559319
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (CID 18558161) is 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is REQKQNBPTKCGHN-BZUAXINKSA-N. The full InChI is InChI=1S/C19H25N3O5S/c23-19(13-16-12-14-5-6-15(16)11-14)20-7-9-21(10-8-20)28(26,27)18-4-2-1-3-17(18)22(24)25/h1-4,14-16H,5-13H2/t14-,15-,16-/m1/s1.
What are the key properties of 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 407.49 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 18558161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).