ethyl 4-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoyl]piperazine-1-carboxylate

C21H23F2N3O5S2 — CID 25335473

IUPACethyl 4-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(SC(F)F)cc3)c2)CC1
InChIInChI=1S/C21H23F2N3O5S2/c1-2-31-21(28)26-12-10-25(11-13-26)19(27)15-4-3-5-18(14-15)33(29,30)24-16-6-8-17(9-7-16)32-20(22)23/h3-9,14,20,24H,2,10-13H2,1H3
InChIKeyBKNBRGOZDQGFSS-UHFFFAOYSA-N
MW499.56 g/mol
LogP3.72
Rot. Bonds7

About ethyl 4-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoyl]piperazine-1-carboxylate

ethyl 4-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoyl]piperazine-1-carboxylate (PubChem CID 25335473) has the molecular formula C21H23F2N3O5S2 and a molecular weight of 499.56 g/mol. Its IUPAC name is ethyl 4-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoyl]piperazine-1-carboxylate
PubChem CID25335473
Molecular FormulaC21H23F2N3O5S2
Molecular Weight499.56 g/mol
Exact Mass499.10
IUPAC Nameethyl 4-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(SC(F)F)cc3)c2)CC1
InChIInChI=1S/C21H23F2N3O5S2/c1-2-31-21(28)26-12-10-25(11-13-26)19(27)15-4-3-5-18(14-15)33(29,30)24-16-6-8-17(9-7-16)32-20(22)23/h3-9,14,20,24H,2,10-13H2,1H3
InChIKeyBKNBRGOZDQGFSS-UHFFFAOYSA-N
XLogP3.72
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 42910410
3-(benzamidocarbamoyl)-N-[4-(difluoromethylsulfanyl)phenyl]benzenesulfonamide
CID 46651951
3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 9314938
3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 55370420
N-(4-methylphenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 2361079
3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 24982887
methyl 4-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946370
N-(4-acetylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47946202
N-(4-methoxyphenyl)-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 7908038
N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37104994
3-(4-ethylpiperazine-1-carbonyl)-N-(3-methylphenyl)benzenesulfonamide
CID 9336389
N-(4-tert-butylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47946378

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoyl]piperazine-1-carboxylate (CID 25335473) is ethyl 4-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(SC(F)F)cc3)c2)CC1.
What is the InChIKey of ethyl 4-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is BKNBRGOZDQGFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O5S2/c1-2-31-21(28)26-12-10-25(11-13-26)19(27)15-4-3-5-18(14-15)33(29,30)24-16-6-8-17(9-7-16)32-20(22)23/h3-9,14,20,24H,2,10-13H2,1H3.
What are the key properties of ethyl 4-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoyl]piperazine-1-carboxylate?
ethyl 4-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 499.56 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 25335473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).