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

C16H22ClFN4O4S — CID 9349024

IUPAC2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H22ClFN4O4S/c1-11(2)19-16(24)20-15(23)10-21-5-7-22(8-6-21)27(25,26)12-3-4-14(18)13(17)9-12/h3-4,9,11H,5-8,10H2,1-2H3,(H2,19,20,23,24)
InChIKeyDDFXIFNVZKLAIQ-UHFFFAOYSA-N
MW420.89 g/mol
LogP1.02
Rot. Bonds5

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

2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide (PubChem CID 9349024) has the molecular formula C16H22ClFN4O4S and a molecular weight of 420.89 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
PubChem CID9349024
Molecular FormulaC16H22ClFN4O4S
Molecular Weight420.89 g/mol
Exact Mass420.10
IUPAC Name2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
SMILESCC(C)NC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H22ClFN4O4S/c1-11(2)19-16(24)20-15(23)10-21-5-7-22(8-6-21)27(25,26)12-3-4-14(18)13(17)9-12/h3-4,9,11H,5-8,10H2,1-2H3,(H2,19,20,23,24)
InChIKeyDDFXIFNVZKLAIQ-UHFFFAOYSA-N
XLogP1.02
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9349018
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9349010
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8758014
N-(propan-2-ylcarbamoyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8796879
2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 40752368
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 9257793
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8796871
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 9349006
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 55354672
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8757875
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8744101
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 29156941

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide?
The IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide (CID 9349024) is 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide is CC(C)NC(=O)NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide?
The InChIKey is DDFXIFNVZKLAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN4O4S/c1-11(2)19-16(24)20-15(23)10-21-5-7-22(8-6-21)27(25,26)12-3-4-14(18)13(17)9-12/h3-4,9,11H,5-8,10H2,1-2H3,(H2,19,20,23,24).
What are the key properties of 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide?
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide has a molecular weight of 420.89 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 9349024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).