2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

C12H14ClN3O5S — CID 25323226

IUPAC2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H14ClN3O5S/c13-9-12(17)14-4-6-15(7-5-14)22(20,21)11-3-1-2-10(8-11)16(18)19/h1-3,8H,4-7,9H2
InChIKeyGLHQXTDSKLYAQX-UHFFFAOYSA-N
MW347.78 g/mol
LogP0.67
Rot. Bonds4

About 2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone

2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 25323226) has the molecular formula C12H14ClN3O5S and a molecular weight of 347.78 g/mol. Its IUPAC name is 2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID25323226
Molecular FormulaC12H14ClN3O5S
Molecular Weight347.78 g/mol
Exact Mass347.03
IUPAC Name2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H14ClN3O5S/c13-9-12(17)14-4-6-15(7-5-14)22(20,21)11-3-1-2-10(8-11)16(18)19/h1-3,8H,4-7,9H2
InChIKeyGLHQXTDSKLYAQX-UHFFFAOYSA-N
XLogP0.67
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone 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-(4-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 30709315
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60596051
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 55360118
1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797282
2-[(1R)-cyclopent-2-en-1-yl]-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326660
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 26868119
2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868197
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343
3-(3,4-dimethylphenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 43024907
N-[2-(2-methylpropanoylamino)ethyl]-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 30863336
2-[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 34124023

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone (CID 25323226) is 2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(CCl)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is GLHQXTDSKLYAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O5S/c13-9-12(17)14-4-6-15(7-5-14)22(20,21)11-3-1-2-10(8-11)16(18)19/h1-3,8H,4-7,9H2.
What are the key properties of 2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone?
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 347.78 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 25323226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).