1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine

C17H23N3O4S — CID 1342116

IUPAC1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C17H23N3O4S/c21-20(22)16-8-4-5-9-17(16)25(23,24)19-12-10-18(11-13-19)14-15-6-2-1-3-7-15/h1-2,4-5,8-9,15H,3,6-7,10-14H2/t15-/m1/s1
InChIKeyNGJRYJUQUYLNMC-OAHLLOKOSA-N
MW365.46 g/mol
LogP2.26
Rot. Bonds5

About 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine

1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine (PubChem CID 1342116) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine
PubChem CID1342116
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C[C@@H]2CC=CCC2)CC1
InChIInChI=1S/C17H23N3O4S/c21-20(22)16-8-4-5-9-17(16)25(23,24)19-12-10-18(11-13-19)14-15-6-2-1-3-7-15/h1-2,4-5,8-9,15H,3,6-7,10-14H2/t15-/m1/s1
InChIKeyNGJRYJUQUYLNMC-OAHLLOKOSA-N
XLogP2.26
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.26
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)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
CID 7334594
1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
CID 119929358
1-(benzenesulfonyl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
CID 17366153
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
cyclohex-3-en-1-ylmethanol;2-nitrobenzenesulfonic acid
CID 175353725
1-benzylsulfonyl-4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazine
CID 7026506
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 741023
1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 2376038
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine (CID 1342116) is 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(C[C@@H]2CC=CCC2)CC1.
What is the InChIKey of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The InChIKey is NGJRYJUQUYLNMC-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23N3O4S/c21-20(22)16-8-4-5-9-17(16)25(23,24)19-12-10-18(11-13-19)14-15-6-2-1-3-7-15/h1-2,4-5,8-9,15H,3,6-7,10-14H2/t15-/m1/s1.
What are the key properties of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine?
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine has a molecular weight of 365.46 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 1342116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).