[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate

C20H20ClN3O7S — CID 16797607

IUPAC[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
SMILESCC(OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H20ClN3O7S/c1-14(31-20(26)17-8-7-15(21)13-18(17)24(27)28)19(25)22-9-11-23(12-10-22)32(29,30)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3
InChIKeyZVPKGXXBYOSPRM-UHFFFAOYSA-N
MW481.91 g/mol
LogP2.33
Rot. Bonds6

About [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate

[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate (PubChem CID 16797607) has the molecular formula C20H20ClN3O7S and a molecular weight of 481.91 g/mol. Its IUPAC name is [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
PubChem CID16797607
Molecular FormulaC20H20ClN3O7S
Molecular Weight481.91 g/mol
Exact Mass481.07
IUPAC Name[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
SMILESCC(OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H20ClN3O7S/c1-14(31-20(26)17-8-7-15(21)13-18(17)24(27)28)19(25)22-9-11-23(12-10-22)32(29,30)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3
InChIKeyZVPKGXXBYOSPRM-UHFFFAOYSA-N
XLogP2.33
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.91
LogP ≤ 52.33
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'}

Analyze [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate 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

(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 26201301
(4-chloro-2-nitrophenyl)-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27562395
[(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 9384736
(2S)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one
CID 8924304
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 55524833
[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 24500963
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 26202318
(2S)-2-(3-chlorophenoxy)-1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 25439683
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18079015
4-chloro-2-nitro-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)benzohydrazide
CID 46663670
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 18105488
[1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 4-chloro-2-nitrobenzoate
CID 16958940

Frequently Asked Questions

What is the IUPAC name of [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate (CID 16797607) is [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate is CC(OC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The InChIKey is ZVPKGXXBYOSPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O7S/c1-14(31-20(26)17-8-7-15(21)13-18(17)24(27)28)19(25)22-9-11-23(12-10-22)32(29,30)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3.
What are the key properties of [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate has a molecular weight of 481.91 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 16797607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).