2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

C21H25N3O6S — CID 55341606

IUPAC2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCCc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1
InChIInChI=1S/C21H25N3O6S/c1-3-17-6-4-5-7-19(17)30-15-21(25)22-10-12-23(13-11-22)31(28,29)20-14-18(24(26)27)9-8-16(20)2/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeySIZZTOOFSJZBBQ-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.38
Rot. Bonds7

About 2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 55341606) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID55341606
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCCc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1
InChIInChI=1S/C21H25N3O6S/c1-3-17-6-4-5-7-19(17)30-15-21(25)22-10-12-23(13-11-22)31(28,29)20-14-18(24(26)27)9-8-16(20)2/h4-9,14H,3,10-13,15H2,1-2H3
InChIKeySIZZTOOFSJZBBQ-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
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-ethoxy-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9496358
2-(2,4-dichlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868377
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 38085460
2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203630
2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203624
2-(3-chlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868336
4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide
CID 55403268
2-(N-ethylanilino)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55437581
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 43009358
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26868406
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-ethylphenoxy)ethanone
CID 2710685
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylprop-2-en-1-one
CID 78780076

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (CID 55341606) is 2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is CCc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1.
What is the InChIKey of 2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is SIZZTOOFSJZBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-3-17-6-4-5-7-19(17)30-15-21(25)22-10-12-23(13-11-22)31(28,29)20-14-18(24(26)27)9-8-16(20)2/h4-9,14H,3,10-13,15H2,1-2H3.
What are the key properties of 2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 447.51 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 55341606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).