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

C17H23N3O4S — CID 7325644

IUPAC1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)cc1
InChIInChI=1S/C17H23N3O4S/c21-20(22)15-3-5-16(6-4-15)25(23,24)19-9-7-18(8-10-19)17-12-13-1-2-14(17)11-13/h3-6,13-14,17H,1-2,7-12H2/t13-,14-,17+/m0/s1
InChIKeyMBMSLTNYGHNDTP-GRDNDAEWSA-N
MW365.46 g/mol
LogP2.09
Rot. Bonds4

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

1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)sulfonylpiperazine (PubChem CID 7325644) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)sulfonylpiperazine
PubChem CID7325644
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)cc1
InChIInChI=1S/C17H23N3O4S/c21-20(22)15-3-5-16(6-4-15)25(23,24)19-9-7-18(8-10-19)17-12-13-1-2-14(17)11-13/h3-6,13-14,17H,1-2,7-12H2/t13-,14-,17+/m0/s1
InChIKeyMBMSLTNYGHNDTP-GRDNDAEWSA-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-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)piperazine
CID 98109734
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 11878975
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 6942192
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 7108898
1-(2-bicyclo[2.2.1]heptanyl)-4-(2-nitrophenyl)sulfonylpiperazine
CID 2902607
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 6359787
1-(2-bicyclo[2.2.1]heptanyl)-4-(4-tert-butylphenyl)sulfonyl-1,4-diazepane
CID 25191101
N-[4-[4-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 11903190
1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 6551053
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-nitrobenzenesulfonamide
CID 7462489
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-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)sulfonylpiperazine (CID 7325644) is 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)cc1.
What is the InChIKey of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)sulfonylpiperazine?
The InChIKey is MBMSLTNYGHNDTP-GRDNDAEWSA-N. The full InChI is InChI=1S/C17H23N3O4S/c21-20(22)15-3-5-16(6-4-15)25(23,24)19-9-7-18(8-10-19)17-12-13-1-2-14(17)11-13/h3-6,13-14,17H,1-2,7-12H2/t13-,14-,17+/m0/s1.
What are the key properties of 1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)sulfonylpiperazine?
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-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-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 7325644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).