1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone

C21H25N3O6S — CID 39968648

IUPAC1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1cccc(OCC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C21H25N3O6S/c1-16(2)17-5-3-7-19(13-17)30-15-21(25)22-9-11-23(12-10-22)31(28,29)20-8-4-6-18(14-20)24(26)27/h3-8,13-14,16H,9-12,15H2,1-2H3
InChIKeyDCLWWVRVRVOFCG-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.63
Rot. Bonds7

About 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone

1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone (PubChem CID 39968648) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
PubChem CID39968648
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone
SMILESCC(C)c1cccc(OCC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C21H25N3O6S/c1-16(2)17-5-3-7-19(13-17)30-15-21(25)22-9-11-23(12-10-22)31(28,29)20-8-4-6-18(14-20)24(26)27/h3-8,13-14,16H,9-12,15H2,1-2H3
InChIKeyDCLWWVRVRVOFCG-UHFFFAOYSA-N
XLogP2.63
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.63
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-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 46608443
2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 34124023
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868197
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 55360118
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 35702782
2-ethoxy-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55691172
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
1-[4-(3-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 138531816
(2R)-2-amino-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119265525
2-(3-methylphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 1151528
2-(3-chlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868336

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone?
The IUPAC name of 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone (CID 39968648) is 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone?
The canonical SMILES for 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone is CC(C)c1cccc(OCC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1.
What is the InChIKey of 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone?
The InChIKey is DCLWWVRVRVOFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-16(2)17-5-3-7-19(13-17)30-15-21(25)22-9-11-23(12-10-22)31(28,29)20-8-4-6-18(14-20)24(26)27/h3-8,13-14,16H,9-12,15H2,1-2H3.
What are the key properties of 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone?
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone has a molecular weight of 447.51 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-(3-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 39968648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).