2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

C19H21N3O5S — CID 9326648

IUPAC2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H21N3O5S/c1-15-2-4-16(5-3-15)14-19(23)20-10-12-21(13-11-20)28(26,27)18-8-6-17(7-9-18)22(24)25/h2-9H,10-14H2,1H3
InChIKeyPFPNZXXOAUUTCX-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.98
Rot. Bonds5

About 2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 9326648) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID9326648
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H21N3O5S/c1-15-2-4-16(5-3-15)14-19(23)20-10-12-21(13-11-20)28(26,27)18-8-6-17(7-9-18)22(24)25/h2-9H,10-14H2,1H3
InChIKeyPFPNZXXOAUUTCX-UHFFFAOYSA-N
XLogP1.98
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
2-(3-fluoro-4-methoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26260796
1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 9496806
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365789
2-(2-methoxyethoxy)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39768937
2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402554
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 51938844
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 24554657

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (CID 9326648) is 2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is PFPNZXXOAUUTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-15-2-4-16(5-3-15)14-19(23)20-10-12-21(13-11-20)28(26,27)18-8-6-17(7-9-18)22(24)25/h2-9H,10-14H2,1H3.
What are the key properties of 2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 403.46 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 9326648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).