[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone

C20H23N3O7S2 — CID 55755643

IUPAC[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H23N3O7S2/c1-15(2)31(27,28)17-9-7-16(8-10-17)20(24)21-11-13-22(14-12-21)32(29,30)19-6-4-3-5-18(19)23(25)26/h3-10,15H,11-14H2,1-2H3
InChIKeyQNZPKQPJCHPGLW-UHFFFAOYSA-N
MW481.55 g/mol
LogP1.92
Rot. Bonds6

About [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone

[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone (PubChem CID 55755643) has the molecular formula C20H23N3O7S2 and a molecular weight of 481.55 g/mol. Its IUPAC name is [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
PubChem CID55755643
Molecular FormulaC20H23N3O7S2
Molecular Weight481.55 g/mol
Exact Mass481.10
IUPAC Name[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H23N3O7S2/c1-15(2)31(27,28)17-9-7-16(8-10-17)20(24)21-11-13-22(14-12-21)32(29,30)19-6-4-3-5-18(19)23(25)26/h3-10,15H,11-14H2,1-2H3
InChIKeyQNZPKQPJCHPGLW-UHFFFAOYSA-N
XLogP1.92
TPSA134.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55757296
(4-propan-2-ylsulfonylphenyl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 55754351
2-methylsulfanyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55684629
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
(5-methylfuran-2-yl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 2551564
(3-bromo-5-fluorophenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 112826312
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 8925286
(2,5-dimethylphenyl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924609
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512449
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
4-[4-(4-propan-2-ylsulfonylbenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46490464

Frequently Asked Questions

What is the IUPAC name of [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone?
The IUPAC name of [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone (CID 55755643) is [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone is CC(C)S(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone?
The InChIKey is QNZPKQPJCHPGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7S2/c1-15(2)31(27,28)17-9-7-16(8-10-17)20(24)21-11-13-22(14-12-21)32(29,30)19-6-4-3-5-18(19)23(25)26/h3-10,15H,11-14H2,1-2H3.
What are the key properties of [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone?
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone has a molecular weight of 481.55 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone is sourced from PubChem (CID 55755643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).