3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(difluoromethylsulfanyl)phenyl]benzamide

C20H21F2N3O4S2 — CID 26499246

IUPAC3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(difluoromethylsulfanyl)phenyl]benzamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(SC(F)F)cc3)c2)CC1
InChIInChI=1S/C20H21F2N3O4S2/c1-14(26)24-9-11-25(12-10-24)31(28,29)18-4-2-3-15(13-18)19(27)23-16-5-7-17(8-6-16)30-20(21)22/h2-8,13,20H,9-12H2,1H3,(H,23,27)
InChIKeyRRTYMUHHJMUWMX-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.11
Rot. Bonds6

About 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(difluoromethylsulfanyl)phenyl]benzamide

3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(difluoromethylsulfanyl)phenyl]benzamide (PubChem CID 26499246) has the molecular formula C20H21F2N3O4S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(difluoromethylsulfanyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(difluoromethylsulfanyl)phenyl]benzamide
PubChem CID26499246
Molecular FormulaC20H21F2N3O4S2
Molecular Weight469.54 g/mol
Exact Mass469.09
IUPAC Name3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(difluoromethylsulfanyl)phenyl]benzamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(SC(F)F)cc3)c2)CC1
InChIInChI=1S/C20H21F2N3O4S2/c1-14(26)24-9-11-25(12-10-24)31(28,29)18-4-2-3-15(13-18)19(27)23-16-5-7-17(8-6-16)30-20(21)22/h2-8,13,20H,9-12H2,1H3,(H,23,27)
InChIKeyRRTYMUHHJMUWMX-UHFFFAOYSA-N
XLogP3.11
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-3-(4-acetylpiperazin-1-yl)sulfonylbenzamide
CID 19257265
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-methylphenyl)benzamide
CID 19257226
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(dimethylsulfamoyl)phenyl]benzamide
CID 19257272
N-[4-(difluoromethylsulfanyl)phenyl]-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 112759122
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-chlorophenyl)benzamide
CID 19257247
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-ethynylphenyl)benzamide
CID 18229319
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-methoxyphenyl)benzamide
CID 19257253
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26687870
N-[4-(difluoromethylsulfanyl)phenyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 26499284
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 4844842
N-[4-(methylsulfamoyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19257416
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-ethyl-3-nitrophenyl)benzamide
CID 30839893

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(difluoromethylsulfanyl)phenyl]benzamide?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(difluoromethylsulfanyl)phenyl]benzamide (CID 26499246) is 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(difluoromethylsulfanyl)phenyl]benzamide.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(difluoromethylsulfanyl)phenyl]benzamide?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(difluoromethylsulfanyl)phenyl]benzamide is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(SC(F)F)cc3)c2)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(difluoromethylsulfanyl)phenyl]benzamide?
The InChIKey is RRTYMUHHJMUWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O4S2/c1-14(26)24-9-11-25(12-10-24)31(28,29)18-4-2-3-15(13-18)19(27)23-16-5-7-17(8-6-16)30-20(21)22/h2-8,13,20H,9-12H2,1H3,(H,23,27).
What are the key properties of 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(difluoromethylsulfanyl)phenyl]benzamide?
3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(difluoromethylsulfanyl)phenyl]benzamide has a molecular weight of 469.54 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)sulfonyl-N-[4-(difluoromethylsulfanyl)phenyl]benzamide is sourced from PubChem (CID 26499246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).