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

C18H23N3O4S — CID 11897640

IUPAC1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)cc1
InChIInChI=1S/C18H23N3O4S/c22-21(23)17-3-5-18(6-4-17)26(24,25)20-9-7-19(8-10-20)13-16-12-14-1-2-15(16)11-14/h1-6,14-16H,7-13H2/t14-,15+,16+/m1/s1
InChIKeyREEIIVVVKAFBGV-PMPSAXMXSA-N
MW377.47 g/mol
LogP2.11
Rot. Bonds5

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

1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-nitrophenyl)sulfonylpiperazine (PubChem CID 11897640) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-nitrophenyl)sulfonylpiperazine
PubChem CID11897640
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)cc1
InChIInChI=1S/C18H23N3O4S/c22-21(23)17-3-5-18(6-4-17)26(24,25)20-9-7-19(8-10-20)13-16-12-14-1-2-15(16)11-14/h1-6,14-16H,7-13H2/t14-,15+,16+/m1/s1
InChIKeyREEIIVVVKAFBGV-PMPSAXMXSA-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,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 7112030
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 99720006
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-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-ethylsulfonylpiperazine
CID 18389111
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 99735157
1-(4-fluorophenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1068502
[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 139403658
1-[(4-tert-butylphenyl)methyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 17349688
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
1-[4-(2-methylpropyl)phenyl]sulfonyl-4-(4-nitrophenyl)piperazine
CID 2942834
N-methyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979817
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 39977653

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-nitrophenyl)sulfonylpiperazine (CID 11897640) is 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(C[C@@H]3C[C@@H]4C=C[C@H]3C4)CC2)cc1.
What is the InChIKey of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The InChIKey is REEIIVVVKAFBGV-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H23N3O4S/c22-21(23)17-3-5-18(6-4-17)26(24,25)20-9-7-19(8-10-20)13-16-12-14-1-2-15(16)11-14/h1-6,14-16H,7-13H2/t14-,15+,16+/m1/s1.
What are the key properties of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-nitrophenyl)sulfonylpiperazine?
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-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-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 11897640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).