1-[4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethanone

C22H21N3O5S — CID 26450854

IUPAC1-[4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O5S/c1-16(26)18-7-9-21(22(15-18)25(27)28)23-10-12-24(13-11-23)31(29,30)20-8-6-17-4-2-3-5-19(17)14-20/h2-9,14-15H,10-13H2,1H3
InChIKeyCKJFIEOYGCUNIO-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.46
Rot. Bonds5

About 1-[4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethanone

1-[4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethanone (PubChem CID 26450854) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 1-[4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethanone
PubChem CID26450854
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name1-[4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O5S/c1-16(26)18-7-9-21(22(15-18)25(27)28)23-10-12-24(13-11-23)31(29,30)20-8-6-17-4-2-3-5-19(17)14-20/h2-9,14-15H,10-13H2,1H3
InChIKeyCKJFIEOYGCUNIO-UHFFFAOYSA-N
XLogP3.46
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.46
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

2-methyl-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-nitroaniline
CID 2952482
1-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone
CID 25336969
1-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone
CID 27817240
(4-methylsulfanyl-3-nitrophenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 4808762
[4-(benzenesulfonyl)piperazin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 25161986
N-cyclopropyl-4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzamide
CID 55485490
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine
CID 2932718
1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 55904136
[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 24680542
1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone
CID 52855654
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethanone (CID 26450854) is 1-[4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethanone is CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethanone?
The InChIKey is CKJFIEOYGCUNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-16(26)18-7-9-21(22(15-18)25(27)28)23-10-12-24(13-11-23)31(29,30)20-8-6-17-4-2-3-5-19(17)14-20/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 1-[4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethanone?
1-[4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethanone has a molecular weight of 439.49 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethanone is sourced from PubChem (CID 26450854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).