1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine

C21H21N3O5S — CID 2932718

IUPAC1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine
SMILESCOc1cc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O5S/c1-29-21-15-18(7-9-20(21)24(25)26)22-10-12-23(13-11-22)30(27,28)19-8-6-16-4-2-3-5-17(16)14-19/h2-9,14-15H,10-13H2,1H3
InChIKeyOPWZBHVRNXGYJF-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.27
Rot. Bonds5

About 1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine

1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine (PubChem CID 2932718) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine.

Molecular Properties

Compound Name1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine
PubChem CID2932718
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine
SMILESCOc1cc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O5S/c1-29-21-15-18(7-9-20(21)24(25)26)22-10-12-23(13-11-22)30(27,28)19-8-6-16-4-2-3-5-17(16)14-19/h2-9,14-15H,10-13H2,1H3
InChIKeyOPWZBHVRNXGYJF-UHFFFAOYSA-N
XLogP3.27
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.27
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-[5-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline
CID 2954272
1-[4-(3-methoxy-4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 165373031
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
2-methyl-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-nitroaniline
CID 2952482
1-[4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethanone
CID 26450854
N-[[5-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]methyl]-1-phenylmethanamine
CID 141260171
5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline
CID 40785086
1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 7765612
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2478081
1-methyl-4-naphthalen-2-ylsulfonylpiperazine
CID 872090
1-[5-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]-4-phenylpiperazine
CID 4215812
2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 32679603

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine?
The IUPAC name of 1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine (CID 2932718) is 1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine.
What is the SMILES notation for 1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine?
The canonical SMILES for 1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine is COc1cc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine?
The InChIKey is OPWZBHVRNXGYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-29-21-15-18(7-9-20(21)24(25)26)22-10-12-23(13-11-22)30(27,28)19-8-6-16-4-2-3-5-17(16)14-19/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine?
1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine has a molecular weight of 427.48 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-nitrophenyl)-4-naphthalen-2-ylsulfonylpiperazine is sourced from PubChem (CID 2932718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).