4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-nitrobenzamide

C19H20Cl2N4O5S — CID 41349933

IUPAC4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-nitrobenzamide
SMILESO=C(NCCS(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20Cl2N4O5S/c20-15-2-4-16(5-3-15)23-8-10-24(11-9-23)31(29,30)12-7-22-19(26)14-1-6-17(21)18(13-14)25(27)28/h1-6,13H,7-12H2,(H,22,26)
InChIKeyGMGZTQAAMTWBMN-UHFFFAOYSA-N
MW487.37 g/mol
LogP2.78
Rot. Bonds7

About 4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-nitrobenzamide

4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-nitrobenzamide (PubChem CID 41349933) has the molecular formula C19H20Cl2N4O5S and a molecular weight of 487.37 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-nitrobenzamide
PubChem CID41349933
Molecular FormulaC19H20Cl2N4O5S
Molecular Weight487.37 g/mol
Exact Mass486.05
IUPAC Name4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-nitrobenzamide
SMILESO=C(NCCS(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20Cl2N4O5S/c20-15-2-4-16(5-3-15)23-8-10-24(11-9-23)31(29,30)12-7-22-19(26)14-1-6-17(21)18(13-14)25(27)28/h1-6,13H,7-12H2,(H,22,26)
InChIKeyGMGZTQAAMTWBMN-UHFFFAOYSA-N
XLogP2.78
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]benzamide
CID 41349917
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-4-methyl-3-nitrobenzamide
CID 27536947
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]-4-phenylbenzamide
CID 41349940
4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzamide
CID 16889287
4-chloro-3-nitro-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzamide
CID 16889953
2-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]acetamide
CID 41349884
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylethyl]-2-nitrobenzamide
CID 16825838
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]propanamide
CID 41349860
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]naphthalene-1-carboxamide
CID 41349937
2-bromo-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]benzamide
CID 41349918
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]butanamide
CID 41349861

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-nitrobenzamide (CID 41349933) is 4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-nitrobenzamide is O=C(NCCS(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-nitrobenzamide?
The InChIKey is GMGZTQAAMTWBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O5S/c20-15-2-4-16(5-3-15)23-8-10-24(11-9-23)31(29,30)12-7-22-19(26)14-1-6-17(21)18(13-14)25(27)28/h1-6,13H,7-12H2,(H,22,26).
What are the key properties of 4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-nitrobenzamide?
4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-nitrobenzamide has a molecular weight of 487.37 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-nitrobenzamide is sourced from PubChem (CID 41349933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).