2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one

C20H23N3O5S — CID 43007480

IUPAC2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C20H23N3O5S/c1-20(2,16-8-4-3-5-9-16)19(24)21-12-14-22(15-13-21)29(27,28)18-11-7-6-10-17(18)23(25)26/h3-11H,12-15H2,1-2H3
InChIKeyHSVIQUOPBAVNIK-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.41
Rot. Bonds5

About 2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one

2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one (PubChem CID 43007480) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
PubChem CID43007480
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C20H23N3O5S/c1-20(2,16-8-4-3-5-9-16)19(24)21-12-14-22(15-13-21)29(27,28)18-11-7-6-10-17(18)23(25)26/h3-11H,12-15H2,1-2H3
InChIKeyHSVIQUOPBAVNIK-UHFFFAOYSA-N
XLogP2.41
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.41
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'}

Analyze 2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60594247
2-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 38118061
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
2-methylsulfanyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55684629
1-(2-nitrophenyl)sulfonyl-4-propylsulfonylpiperazine;oxalic acid
CID 171154767
(5-methylfuran-2-yl)-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 2551564
5-nitro-1-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 55733147
[1-(2-methylpropyl)indol-3-yl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 52708336
(2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9493066
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55755643

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one?
The IUPAC name of 2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one (CID 43007480) is 2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one?
The canonical SMILES for 2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one is CC(C)(C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)c1ccccc1.
What is the InChIKey of 2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one?
The InChIKey is HSVIQUOPBAVNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-20(2,16-8-4-3-5-9-16)19(24)21-12-14-22(15-13-21)29(27,28)18-11-7-6-10-17(18)23(25)26/h3-11H,12-15H2,1-2H3.
What are the key properties of 2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one?
2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one has a molecular weight of 417.49 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 43007480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).