1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone

C21H25N3O6S — CID 108568903

IUPAC1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1C
InChIInChI=1S/C21H25N3O6S/c1-15-4-5-16(2)21(17(15)3)30-14-20(25)22-10-12-23(13-11-22)31(28,29)19-8-6-18(7-9-19)24(26)27/h4-9H,10-14H2,1-3H3
InChIKeyDEQYRJNNTGTSMY-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.43
Rot. Bonds6

About 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone

1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone (PubChem CID 108568903) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
PubChem CID108568903
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1C
InChIInChI=1S/C21H25N3O6S/c1-15-4-5-16(2)21(17(15)3)30-14-20(25)22-10-12-23(13-11-22)31(28,29)19-8-6-18(7-9-19)24(26)27/h4-9H,10-14H2,1-3H3
InChIKeyDEQYRJNNTGTSMY-UHFFFAOYSA-N
XLogP2.43
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.43
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-(2-methoxyethoxy)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39768937
2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326648
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 38085460
2-(2,6-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 26181706
2-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203630
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
4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide
CID 55403268
2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55341606
2-(3-chlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868336
2-(4-chlorophenyl)sulfonyl-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 24559671
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 24537678

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone?
The IUPAC name of 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone (CID 108568903) is 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone?
The canonical SMILES for 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone is Cc1ccc(C)c(OCC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1C.
What is the InChIKey of 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone?
The InChIKey is DEQYRJNNTGTSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-15-4-5-16(2)21(17(15)3)30-14-20(25)22-10-12-23(13-11-22)31(28,29)19-8-6-18(7-9-19)24(26)27/h4-9H,10-14H2,1-3H3.
What are the key properties of 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone?
1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone has a molecular weight of 447.51 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone is sourced from PubChem (CID 108568903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).