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

C21H24F3N3O6S — CID 142096275

IUPACN-hydroxy-2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfinylbenzamide
SMILESCOc1ccc(S(=O)N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)c(C(=O)NO)c1OC
InChIInChI=1S/C21H24F3N3O6S/c1-31-16-7-8-17(18(19(16)32-2)20(28)25-29)34(30)27-11-9-26(10-12-27)13-14-3-5-15(6-4-14)33-21(22,23)24/h3-8,29H,9-13H2,1-2H3,(H,25,28)
InChIKeyZZXYCZMIOOKZGL-UHFFFAOYSA-N
MW503.50 g/mol
LogP2.56
Rot. Bonds8

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

N-hydroxy-2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfinylbenzamide (PubChem CID 142096275) has the molecular formula C21H24F3N3O6S and a molecular weight of 503.50 g/mol. Its IUPAC name is N-hydroxy-2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfinylbenzamide.

Molecular Properties

Compound NameN-hydroxy-2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfinylbenzamide
PubChem CID142096275
Molecular FormulaC21H24F3N3O6S
Molecular Weight503.50 g/mol
Exact Mass503.13
IUPAC NameN-hydroxy-2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfinylbenzamide
SMILESCOc1ccc(S(=O)N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)c(C(=O)NO)c1OC
InChIInChI=1S/C21H24F3N3O6S/c1-31-16-7-8-17(18(19(16)32-2)20(28)25-29)34(30)27-11-9-26(10-12-27)13-14-3-5-15(6-4-14)33-21(22,23)24/h3-8,29H,9-13H2,1-2H3,(H,25,28)
InChIKeyZZXYCZMIOOKZGL-UHFFFAOYSA-N
XLogP2.56
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfinylbenzamide?
The IUPAC name of N-hydroxy-2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfinylbenzamide (CID 142096275) is N-hydroxy-2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfinylbenzamide.
What is the SMILES notation for N-hydroxy-2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfinylbenzamide?
The canonical SMILES for N-hydroxy-2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfinylbenzamide is COc1ccc(S(=O)N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)c(C(=O)NO)c1OC.
What is the InChIKey of N-hydroxy-2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfinylbenzamide?
The InChIKey is ZZXYCZMIOOKZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O6S/c1-31-16-7-8-17(18(19(16)32-2)20(28)25-29)34(30)27-11-9-26(10-12-27)13-14-3-5-15(6-4-14)33-21(22,23)24/h3-8,29H,9-13H2,1-2H3,(H,25,28).
What are the key properties of N-hydroxy-2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfinylbenzamide?
N-hydroxy-2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfinylbenzamide has a molecular weight of 503.50 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2,3-dimethoxy-6-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]sulfinylbenzamide is sourced from PubChem (CID 142096275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).