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

C17H24N3O4S+ — CID 7334594

IUPAC1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CC[NH+](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/p+1/t15-/m1/s1
InChIKeyNGJRYJUQUYLNMC-OAHLLOKOSA-O
MW366.46 g/mol
LogP0.84
Rot. Bonds5

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

1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium (PubChem CID 7334594) has the molecular formula C17H24N3O4S+ and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
PubChem CID7334594
Molecular FormulaC17H24N3O4S+
Molecular Weight366.46 g/mol
Exact Mass366.15
IUPAC Name1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CC[NH+](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/p+1/t15-/m1/s1
InChIKeyNGJRYJUQUYLNMC-OAHLLOKOSA-O
XLogP0.84
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)sulfonylpiperazine
CID 1342116
cyclohex-3-en-1-ylmethanol;2-nitrobenzenesulfonic acid
CID 175353725
1-(2-chloroprop-2-enyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
CID 8687773
1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
CID 7028127
(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493086
(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493089
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
CID 119929358
4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-4-ium-1-carbaldehyde
CID 6962923
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium?
The IUPAC name of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium (CID 7334594) is 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium.
What is the SMILES notation for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium?
The canonical SMILES for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CC[NH+](C[C@@H]2CC=CCC2)CC1.
What is the InChIKey of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium?
The InChIKey is NGJRYJUQUYLNMC-OAHLLOKOSA-O. 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/p+1/t15-/m1/s1.
What are the key properties of 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium?
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium has a molecular weight of 366.46 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium is sourced from PubChem (CID 7334594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).