2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide

C19H22N4O5S — CID 16961675

IUPAC2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
SMILESCS(=O)(=O)c1ccc(N2CCN(C(C(N)=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N4O5S/c1-29(27,28)15-7-8-16(17(13-15)23(25)26)21-9-11-22(12-10-21)18(19(20)24)14-5-3-2-4-6-14/h2-8,13,18H,9-12H2,1H3,(H2,20,24)
InChIKeyQLPQJRVGNUWUIH-UHFFFAOYSA-N
MW418.48 g/mol
LogP1.35
Rot. Bonds6

About 2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide

2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide (PubChem CID 16961675) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
PubChem CID16961675
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
SMILESCS(=O)(=O)c1ccc(N2CCN(C(C(N)=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H22N4O5S/c1-29(27,28)15-7-8-16(17(13-15)23(25)26)21-9-11-22(12-10-21)18(19(20)24)14-5-3-2-4-6-14/h2-8,13,18H,9-12H2,1H3,(H2,20,24)
InChIKeyQLPQJRVGNUWUIH-UHFFFAOYSA-N
XLogP1.35
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 51.35
H-Bond Donors ≤ 51
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-benzhydryl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 51542129
2-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide
CID 60579372
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide
CID 5212328
1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 46478705
(1-aminocyclopropyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 119692076
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
(2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277278
[2-(difluoromethoxy)phenyl]-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 42118830
2-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenylacetamide
CID 17433888

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide?
The IUPAC name of 2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide (CID 16961675) is 2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for 2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for 2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide is CS(=O)(=O)c1ccc(N2CCN(C(C(N)=O)c3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide?
The InChIKey is QLPQJRVGNUWUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-29(27,28)15-7-8-16(17(13-15)23(25)26)21-9-11-22(12-10-21)18(19(20)24)14-5-3-2-4-6-14/h2-8,13,18H,9-12H2,1H3,(H2,20,24).
What are the key properties of 2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide?
2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide has a molecular weight of 418.48 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 16961675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).