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

C19H25N3O5S — CID 4800542

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CC1CC2CCC1C2)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
InChIKeyREQKQNBPTKCGHN-UHFFFAOYSA-N
MW407.49 g/mol
LogP2.25
Rot. Bonds5

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

2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 4800542) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID4800542
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CC1CC2CCC1C2)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
InChIKeyREQKQNBPTKCGHN-UHFFFAOYSA-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

1-[4-(4-Nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 1151501
N-cyclohexyl-N-methyl-1-(2-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 1535360
1-Cyclohexanecarbonyl-4-(3-nitrobenzenesulfonyl)piperazine
CID 16004176
(2-Benzylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 24979377
1-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-4-[(2-nitrophenyl)sulfonyl]piperazine
CID 2902507
1-[(3-Nitrophenyl)sulfonyl]-4-(phenylacetyl)piperazine
CID 2945019
1-[4-(4-Nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 4794179
1-[4-(Benzenesulfonyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 7661822
1-[4-(4-Nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylpropan-1-one
CID 7921441
3-Cyclopentyl-1-{4-[(2-nitrophenyl)sulfonyl]piperazin-1-yl}propan-1-one
CID 1342322
3-Cyclopentyl-1-{4-[(4-nitrophenyl)sulfonyl]piperazin-1-yl}propan-1-one
CID 1151475
N-methyl-2-nitro-N-(1-oxo-4-phenyl-1-(pyrrolidin-1-yl)butan-2-yl)benzenesulfonamide
CID 146018601

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (CID 4800542) is 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(CC1CC2CCC1C2)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is REQKQNBPTKCGHN-UHFFFAOYSA-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.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(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-(2-bicyclo[2.2.1]heptanyl)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 4800542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).