N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide

C21H20F3N3O6S — CID 24543668

IUPACN-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20F3N3O6S/c22-21(23,24)15-2-4-16(5-3-15)34(30,31)27-9-7-26(8-10-27)19(28)12-25-20(29)14-1-6-17-18(11-14)33-13-32-17/h1-6,11H,7-10,12-13H2,(H,25,29)
InChIKeyMZIKIKAQHGBLAJ-UHFFFAOYSA-N
MW499.47 g/mol
LogP1.70
Rot. Bonds5

About N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 24543668) has the molecular formula C21H20F3N3O6S and a molecular weight of 499.47 g/mol. Its IUPAC name is N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID24543668
Molecular FormulaC21H20F3N3O6S
Molecular Weight499.47 g/mol
Exact Mass499.10
IUPAC NameN-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H20F3N3O6S/c22-21(23,24)15-2-4-16(5-3-15)34(30,31)27-9-7-26(8-10-27)19(28)12-25-20(29)14-1-6-17-18(11-14)33-13-32-17/h1-6,11H,7-10,12-13H2,(H,25,29)
InChIKeyMZIKIKAQHGBLAJ-UHFFFAOYSA-N
XLogP1.70
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
CID 26778544
2-methyl-N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]furan-3-carboxamide
CID 55834295
N-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 25163070
1,3-benzodioxol-5-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26870263
N-(2-morpholin-4-yl-2-oxoethyl)-4-piperidin-1-ylsulfonylbenzamide
CID 112991295
N-[2-oxo-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
CID 24544072
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 110817153
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110817736
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 2674472
N-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 24552239
N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 18571746
N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-2-phenylacetamide
CID 17487848

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 24543668) is N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MZIKIKAQHGBLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O6S/c22-21(23,24)15-2-4-16(5-3-15)34(30,31)27-9-7-26(8-10-27)19(28)12-25-20(29)14-1-6-17-18(11-14)33-13-32-17/h1-6,11H,7-10,12-13H2,(H,25,29).
What are the key properties of N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 499.47 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 24543668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).