2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone

C19H19Cl2N3O5S — CID 46469171

IUPAC2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19Cl2N3O5S/c1-30(28,29)14-3-5-17(18(12-14)24(26)27)22-6-8-23(9-7-22)19(25)11-13-2-4-15(20)16(21)10-13/h2-5,10,12H,6-9,11H2,1H3
InChIKeyCHGBITMQXLVBRK-UHFFFAOYSA-N
MW472.35 g/mol
LogP3.20
Rot. Bonds5

About 2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone

2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 46469171) has the molecular formula C19H19Cl2N3O5S and a molecular weight of 472.35 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID46469171
Molecular FormulaC19H19Cl2N3O5S
Molecular Weight472.35 g/mol
Exact Mass471.04
IUPAC Name2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19Cl2N3O5S/c1-30(28,29)14-3-5-17(18(12-14)24(26)27)22-6-8-23(9-7-22)19(25)11-13-2-4-15(20)16(21)10-13/h2-5,10,12H,6-9,11H2,1H3
InChIKeyCHGBITMQXLVBRK-UHFFFAOYSA-N
XLogP3.20
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
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-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 46478705
3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 9277284
(1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 119692076
(5-methylfuran-2-yl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277323
2-(4-chlorophenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
CID 2967642
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
1-[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]-2-(3-chlorophenyl)ethanone
CID 133324803
1-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 4599085
(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478607
1-(4-acetylpiperazin-1-yl)-2-(3,4-dichlorophenyl)ethanone
CID 112763003
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-ium
CID 7106131
4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 25359185

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone (CID 46469171) is 2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone is CS(=O)(=O)c1ccc(N2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is CHGBITMQXLVBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O5S/c1-30(28,29)14-3-5-17(18(12-14)24(26)27)22-6-8-23(9-7-22)19(25)11-13-2-4-15(20)16(21)10-13/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 472.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46469171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).