1-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone

C18H17Cl2N3O5S — CID 25336969

IUPAC1-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17Cl2N3O5S/c1-12(24)13-2-5-16(17(10-13)23(25)26)21-6-8-22(9-7-21)29(27,28)18-11-14(19)3-4-15(18)20/h2-5,10-11H,6-9H2,1H3
InChIKeyFWZJNNOBLDLEED-UHFFFAOYSA-N
MW458.32 g/mol
LogP3.62
Rot. Bonds5

About 1-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone

1-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone (PubChem CID 25336969) has the molecular formula C18H17Cl2N3O5S and a molecular weight of 458.32 g/mol. Its IUPAC name is 1-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone
PubChem CID25336969
Molecular FormulaC18H17Cl2N3O5S
Molecular Weight458.32 g/mol
Exact Mass457.03
IUPAC Name1-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17Cl2N3O5S/c1-12(24)13-2-5-16(17(10-13)23(25)26)21-6-8-22(9-7-21)29(27,28)18-11-14(19)3-4-15(18)20/h2-5,10-11H,6-9H2,1H3
InChIKeyFWZJNNOBLDLEED-UHFFFAOYSA-N
XLogP3.62
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 53.62
H-Bond Donors ≤ 50
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

1-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone
CID 27817240
1-[4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-nitrophenyl]ethanone
CID 26450854
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(4-chloro-2-nitrophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine
CID 9111502
1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 55904136
1-[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]-2-(3-chlorophenyl)ethanone
CID 133324803
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane
CID 134038762
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N,N-dimethyl-3-nitroaniline
CID 2920162
1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 26870152
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone (CID 25336969) is 1-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone is CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone?
The InChIKey is FWZJNNOBLDLEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O5S/c1-12(24)13-2-5-16(17(10-13)23(25)26)21-6-8-22(9-7-21)29(27,28)18-11-14(19)3-4-15(18)20/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 1-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone?
1-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone has a molecular weight of 458.32 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone is sourced from PubChem (CID 25336969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).