1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine

C17H23N3O4S — CID 6359787

IUPAC1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN([C@@H]2C[C@@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C17H23N3O4S/c21-20(22)15-3-1-2-4-17(15)25(23,24)19-9-7-18(8-10-19)16-12-13-5-6-14(16)11-13/h1-4,13-14,16H,5-12H2/t13-,14-,16-/m1/s1
InChIKeyKKQQBDPXSSQXFS-IIAWOOMASA-N
MW365.46 g/mol
LogP2.09
Rot. Bonds4

About 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine

1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine (PubChem CID 6359787) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine
PubChem CID6359787
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN([C@@H]2C[C@@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C17H23N3O4S/c21-20(22)15-3-1-2-4-17(15)25(23,24)19-9-7-18(8-10-19)16-12-13-5-6-14(16)11-13/h1-4,13-14,16H,5-12H2/t13-,14-,16-/m1/s1
InChIKeyKKQQBDPXSSQXFS-IIAWOOMASA-N
XLogP2.09
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.09
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-(2-bicyclo[2.2.1]heptanyl)-4-(2-nitrophenyl)sulfonylpiperazine
CID 2902607
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)sulfonylpiperazine
CID 7325644
1-(2-bicyclo[2.2.1]heptanyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 2902564
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 98134363
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18558161
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 18558160
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 7108898
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 11878975
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide
CID 6547002
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene
CID 101172308

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine (CID 6359787) is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN([C@@H]2C[C@@H]3CC[C@@H]2C3)CC1.
What is the InChIKey of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The InChIKey is KKQQBDPXSSQXFS-IIAWOOMASA-N. The full InChI is InChI=1S/C17H23N3O4S/c21-20(22)15-3-1-2-4-17(15)25(23,24)19-9-7-18(8-10-19)16-12-13-5-6-14(16)11-13/h1-4,13-14,16H,5-12H2/t13-,14-,16-/m1/s1.
What are the key properties of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine?
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine has a molecular weight of 365.46 g/mol, XLogP of 2.09, 4 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]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 6359787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).