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

C19H21N3O5S — CID 4875148

IUPAC2-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H21N3O5S/c1-15-2-8-18(9-3-15)28(26,27)14-19(23)21-12-10-20(11-13-21)16-4-6-17(7-5-16)22(24)25/h2-9H,10-14H2,1H3
InChIKeyGEAQRBWUVGKWJA-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.03
Rot. Bonds5

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

2-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 4875148) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID4875148
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name2-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C19H21N3O5S/c1-15-2-8-18(9-3-15)28(26,27)14-19(23)21-12-10-20(11-13-21)16-4-6-17(7-5-16)22(24)25/h2-9H,10-14H2,1H3
InChIKeyGEAQRBWUVGKWJA-UHFFFAOYSA-N
XLogP2.03
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 4875148) is 2-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is GEAQRBWUVGKWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-15-2-8-18(9-3-15)28(26,27)14-19(23)21-12-10-20(11-13-21)16-4-6-17(7-5-16)22(24)25/h2-9H,10-14H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 403.46 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4875148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).