1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine

C16H19N3O4S2 — CID 30645578

IUPAC1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
SMILESCS(=O)(=O)c1ccc(N2CCN(Cc3cccs3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O4S2/c1-25(22,23)14-4-5-15(16(11-14)19(20)21)18-8-6-17(7-9-18)12-13-3-2-10-24-13/h2-5,10-11H,6-9,12H2,1H3
InChIKeyOBJIZQDCTDVEHO-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.38
Rot. Bonds5

About 1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine

1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine (PubChem CID 30645578) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
PubChem CID30645578
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Name1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
SMILESCS(=O)(=O)c1ccc(N2CCN(Cc3cccs3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O4S2/c1-25(22,23)14-4-5-15(16(11-14)19(20)21)18-8-6-17(7-9-18)12-13-3-2-10-24-13/h2-5,10-11H,6-9,12H2,1H3
InChIKeyOBJIZQDCTDVEHO-UHFFFAOYSA-N
XLogP2.38
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-fluoro-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 78805462
1-(4-bromo-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 55378027
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
2-[[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 18101778
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 26448145
1-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 51542129
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131
4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9187044
1-(4-methylphenyl)sulfonyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine?
The IUPAC name of 1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine (CID 30645578) is 1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine.
What is the SMILES notation for 1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine?
The canonical SMILES for 1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine is CS(=O)(=O)c1ccc(N2CCN(Cc3cccs3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine?
The InChIKey is OBJIZQDCTDVEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c1-25(22,23)14-4-5-15(16(11-14)19(20)21)18-8-6-17(7-9-18)12-13-3-2-10-24-13/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine?
1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine has a molecular weight of 381.48 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonyl-2-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazine is sourced from PubChem (CID 30645578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).