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

C21H25ClFN3O3S — CID 4798398

IUPACN-(4-chloro-2-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Cl)cc3F)CC2)cc1
InChIInChI=1S/C21H25ClFN3O3S/c1-15(2)16-3-6-18(7-4-16)30(28,29)26-11-9-25(10-12-26)14-21(27)24-20-8-5-17(22)13-19(20)23/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,27)
InChIKeyVXUAUNNRTGSGOT-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.55
Rot. Bonds6

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

N-(4-chloro-2-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 4798398) has the molecular formula C21H25ClFN3O3S and a molecular weight of 453.97 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID4798398
Molecular FormulaC21H25ClFN3O3S
Molecular Weight453.97 g/mol
Exact Mass453.13
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Cl)cc3F)CC2)cc1
InChIInChI=1S/C21H25ClFN3O3S/c1-15(2)16-3-6-18(7-4-16)30(28,29)26-11-9-25(10-12-26)14-21(27)24-20-8-5-17(22)13-19(20)23/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,27)
InChIKeyVXUAUNNRTGSGOT-UHFFFAOYSA-N
XLogP3.55
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Arylsulfonylpiperazine, 34
CID 19682724
2-(4-chloroanilino)-N-[(4-sulfamoylphenyl)methyl]acetamide
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CID 1203977
N-(3-Chlorophenyl)-2-{N-[3-(trifluoromethyl)phenyl]benzenesulfonamido}acetamide
CID 1247140
2-[(2,4-dichlorophenyl)(phenylsulfonyl)amino]-N-(phenylethyl)acetamide
CID 2851193
2-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}-N-(2,4-difluorophenyl)acetamide
CID 3245716
N-[4-(Diethylamino)phenyl]-2-{4-[4-(propan-2-YL)benzenesulfonyl]piperazin-1-YL}acetamide
CID 16034807
N-(3-chloro-2-methylphenyl)-2-(N-(4-chlorophenyl)phenylsulfonamido)acetamide
CID 1153925
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3-chloro-N-cyclobutylbenzenesulfonamide
CID 89659210
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-chloro-N-cyclobutylbenzenesulfonamide
CID 89659380
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-2-chloro-N-cyclobutylbenzenesulfonamide
CID 89659446
N-(4-chlorophenyl)-2-oxo-2-(4-phenylpiperidin-1-yl)acetamide
CID 139295362

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide (CID 4798398) is N-(4-chloro-2-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide is CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Cl)cc3F)CC2)cc1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is VXUAUNNRTGSGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O3S/c1-15(2)16-3-6-18(7-4-16)30(28,29)26-11-9-25(10-12-26)14-21(27)24-20-8-5-17(22)13-19(20)23/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,27).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide?
N-(4-chloro-2-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 453.97 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 4798398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).