1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine

C18H23N3O4S — CID 7112030

IUPAC1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C[C@@H]2C[C@@H]3C=C[C@@H]2C3)CC1
InChIInChI=1S/C18H23N3O4S/c22-21(23)17-3-1-2-4-18(17)26(24,25)20-9-7-19(8-10-20)13-16-12-14-5-6-15(16)11-14/h1-6,14-16H,7-13H2/t14-,15-,16+/m1/s1
InChIKeyITGRDWINOVHPEM-OAGGEKHMSA-N
MW377.47 g/mol
LogP2.11
Rot. Bonds5

About 1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine

1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine (PubChem CID 7112030) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine
PubChem CID7112030
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C[C@@H]2C[C@@H]3C=C[C@@H]2C3)CC1
InChIInChI=1S/C18H23N3O4S/c22-21(23)17-3-1-2-4-18(17)26(24,25)20-9-7-19(8-10-20)13-16-12-14-5-6-15(16)11-14/h1-6,14-16H,7-13H2/t14-,15-,16+/m1/s1
InChIKeyITGRDWINOVHPEM-OAGGEKHMSA-N
XLogP2.11
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.11
H-Bond Donors ≤ 50
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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Related Compounds

1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 99720006
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 11897640
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 99735157
1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
CID 119929358
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342116
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine
CID 98124188
1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 2376038
1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939
1-(2-nitrophenyl)sulfonyl-1,5-diazocane
CID 121014557
2-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridine
CID 90571624
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
3-[3-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propyl]imidazolidine-2,4-dione
CID 55860399

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine (CID 7112030) is 1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C[C@@H]2C[C@@H]3C=C[C@@H]2C3)CC1.
What is the InChIKey of 1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The InChIKey is ITGRDWINOVHPEM-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H23N3O4S/c22-21(23)17-3-1-2-4-18(17)26(24,25)20-9-7-19(8-10-20)13-16-12-14-5-6-15(16)11-14/h1-6,14-16H,7-13H2/t14-,15-,16+/m1/s1.
What are the key properties of 1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine?
1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine has a molecular weight of 377.47 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 7112030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).