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

C20H23N3O6S — CID 38085460

IUPAC1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc1
InChIInChI=1S/C20H23N3O6S/c1-15-3-7-18(8-4-15)29-14-20(24)21-9-11-22(12-10-21)30(27,28)19-13-17(23(25)26)6-5-16(19)2/h3-8,13H,9-12,14H2,1-2H3
InChIKeyNAJJFTFEUJVZEB-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.12
Rot. Bonds6

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

1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 38085460) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
PubChem CID38085460
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc1
InChIInChI=1S/C20H23N3O6S/c1-15-3-7-18(8-4-15)29-14-20(24)21-9-11-22(12-10-21)30(27,28)19-13-17(23(25)26)6-5-16(19)2/h3-8,13H,9-12,14H2,1-2H3
InChIKeyNAJJFTFEUJVZEB-UHFFFAOYSA-N
XLogP2.12
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.12
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-(4-bromophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203630
4-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide
CID 55403268
2-(3-chlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868336
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
2-(2-ethylphenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55341606
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26868406
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 24537678
1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one
CID 55402210
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 39566306
2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203624
2,2-dimethyl-N-[3-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]propanamide
CID 38118084

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The IUPAC name of 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone (CID 38085460) is 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The canonical SMILES for 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)cc1.
What is the InChIKey of 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone?
The InChIKey is NAJJFTFEUJVZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-15-3-7-18(8-4-15)29-14-20(24)21-9-11-22(12-10-21)30(27,28)19-13-17(23(25)26)6-5-16(19)2/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone?
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 433.49 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 38085460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).