2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide

C18H18ClFN4O5S — CID 29156941

IUPAC2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18ClFN4O5S/c19-16-11-15(5-6-17(16)20)30(28,29)23-9-7-22(8-10-23)12-18(25)21-13-1-3-14(4-2-13)24(26)27/h1-6,11H,7-10,12H2,(H,21,25)
InChIKeyXCLVXUMERURVMH-UHFFFAOYSA-N
MW456.88 g/mol
LogP2.33
Rot. Bonds6

About 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide

2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 29156941) has the molecular formula C18H18ClFN4O5S and a molecular weight of 456.88 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide
PubChem CID29156941
Molecular FormulaC18H18ClFN4O5S
Molecular Weight456.88 g/mol
Exact Mass456.07
IUPAC Name2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18ClFN4O5S/c19-16-11-15(5-6-17(16)20)30(28,29)23-9-7-22(8-10-23)12-18(25)21-13-1-3-14(4-2-13)24(26)27/h1-6,11H,7-10,12H2,(H,21,25)
InChIKeyXCLVXUMERURVMH-UHFFFAOYSA-N
XLogP2.33
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 52.33
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

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 3929421
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 2685661
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655662
N-(4-fluorophenyl)-2-[4-(4-methyl-3-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 18192065
N-(4-chloro-3-nitrophenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27185867
4-[[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzamide
CID 15995999
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(3,4-dichlorophenyl)acetamide
CID 2685654
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9349018
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 27246868
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 4857549
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9349010
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 17390954

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide (CID 29156941) is 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide is O=C(CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide?
The InChIKey is XCLVXUMERURVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O5S/c19-16-11-15(5-6-17(16)20)30(28,29)23-9-7-22(8-10-23)12-18(25)21-13-1-3-14(4-2-13)24(26)27/h1-6,11H,7-10,12H2,(H,21,25).
What are the key properties of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide?
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 456.88 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 29156941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).