2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzamide

C21H24F3N3O6S — CID 70090778

IUPAC2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)c(C(N)=O)c1OC
InChIInChI=1S/C21H24F3N3O6S/c1-31-16-7-8-17(18(20(25)28)19(16)32-2)34(29,30)27-11-9-26(10-12-27)13-14-3-5-15(6-4-14)33-21(22,23)24/h3-8H,9-13H2,1-2H3,(H2,25,28)
InChIKeyGSKMSOCLJQDILZ-UHFFFAOYSA-N
MW503.50 g/mol
LogP2.21
Rot. Bonds8

About 2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzamide

2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzamide (PubChem CID 70090778) has the molecular formula C21H24F3N3O6S and a molecular weight of 503.50 g/mol. Its IUPAC name is 2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound Name2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzamide
PubChem CID70090778
Molecular FormulaC21H24F3N3O6S
Molecular Weight503.50 g/mol
Exact Mass503.13
IUPAC Name2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)c(C(N)=O)c1OC
InChIInChI=1S/C21H24F3N3O6S/c1-31-16-7-8-17(18(20(25)28)19(16)32-2)34(29,30)27-11-9-26(10-12-27)13-14-3-5-15(6-4-14)33-21(22,23)24/h3-8H,9-13H2,1-2H3,(H2,25,28)
InChIKeyGSKMSOCLJQDILZ-UHFFFAOYSA-N
XLogP2.21
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-hydroxy-2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfinylbenzamide
CID 142096275
1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 3548702
1-(3-fluorophenyl)sulfonyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 31774817
2-(2-methoxyphenyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 60506594
9-methoxy-10-(3-oxopiperazine-1-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 26322102
1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9129907
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8803994
1-benzyl-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine
CID 6499746
N-[(2S)-1-oxo-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-2-yl]benzenesulfonamide
CID 55938379
6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]sulfonyl-N-hydroxy-2,3-dimethoxybenzamide
CID 59096985
1-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17338184

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzamide?
The IUPAC name of 2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzamide (CID 70090778) is 2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzamide.
What is the SMILES notation for 2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzamide?
The canonical SMILES for 2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzamide is COc1ccc(S(=O)(=O)N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)c(C(N)=O)c1OC.
What is the InChIKey of 2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzamide?
The InChIKey is GSKMSOCLJQDILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O6S/c1-31-16-7-8-17(18(20(25)28)19(16)32-2)34(29,30)27-11-9-26(10-12-27)13-14-3-5-15(6-4-14)33-21(22,23)24/h3-8H,9-13H2,1-2H3,(H2,25,28).
What are the key properties of 2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzamide?
2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzamide has a molecular weight of 503.50 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 70090778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).