1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride

C16H25ClN4O4S — CID 119929358

IUPAC1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(CC2CCNCC2)CC1
InChIInChI=1S/C16H24N4O4S.ClH/c21-20(22)15-3-1-2-4-16(15)25(23,24)19-11-9-18(10-12-19)13-14-5-7-17-8-6-14;/h1-4,14,17H,5-13H2;1H
InChIKeyNYJFOPNFCCMUNG-UHFFFAOYSA-N
MW404.92 g/mol
LogP1.32
Rot. Bonds5

About 1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride

1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride (PubChem CID 119929358) has the molecular formula C16H25ClN4O4S and a molecular weight of 404.92 g/mol. Its IUPAC name is 1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
PubChem CID119929358
Molecular FormulaC16H25ClN4O4S
Molecular Weight404.92 g/mol
Exact Mass404.13
IUPAC Name1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(CC2CCNCC2)CC1
InChIInChI=1S/C16H24N4O4S.ClH/c21-20(22)15-3-1-2-4-16(15)25(23,24)19-11-9-18(10-12-19)13-14-5-7-17-8-6-14;/h1-4,14,17H,5-13H2;1H
InChIKeyNYJFOPNFCCMUNG-UHFFFAOYSA-N
XLogP1.32
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342116
1-(2-nitrophenyl)sulfonyl-1,5-diazocane
CID 121014557
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
1-(cyclopropylmethyl)-4-(2-fluorophenyl)sulfonylpiperazine
CID 61046329
1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 2376038
N-methyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 8687792
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
4-[(2-methylimidazol-1-yl)methyl]-1-(2-nitrophenyl)sulfonylpiperidine
CID 90494802
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119981791

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride?
The IUPAC name of 1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride (CID 119929358) is 1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride.
What is the SMILES notation for 1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride?
The canonical SMILES for 1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride is Cl.O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(CC2CCNCC2)CC1.
What is the InChIKey of 1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride?
The InChIKey is NYJFOPNFCCMUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4S.ClH/c21-20(22)15-3-1-2-4-16(15)25(23,24)19-11-9-18(10-12-19)13-14-5-7-17-8-6-14;/h1-4,14,17H,5-13H2;1H.
What are the key properties of 1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride?
1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride has a molecular weight of 404.92 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride is sourced from PubChem (CID 119929358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).