N-hydroxy-4-[5-[6-(3,3,4,4,4-pentafluorobutyl)-1-azacyclohepta-2,4,5,7-tetraen-2-yl]thiophen-2-yl]sulfonyloxane-4-carboxamide

C20H19F5N2O5S2 — CID 142902681

IUPACN-hydroxy-4-[5-[6-(3,3,4,4,4-pentafluorobutyl)-1-azacyclohepta-2,4,5,7-tetraen-2-yl]thiophen-2-yl]sulfonyloxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(C3=CC=C=C(CCC(F)(F)C(F)(F)F)C=N3)s2)CCOCC1
InChIInChI=1S/C20H19F5N2O5S2/c21-19(22,20(23,24)25)7-6-13-2-1-3-14(26-12-13)15-4-5-16(33-15)34(30,31)18(17(28)27-29)8-10-32-11-9-18/h1,3-5,12,29H,6-11H2,(H,27,28)
InChIKeyTZFIJRHOHHHXCG-UHFFFAOYSA-N
MW526.51 g/mol
LogP4.06
Rot. Bonds7

About N-hydroxy-4-[5-[6-(3,3,4,4,4-pentafluorobutyl)-1-azacyclohepta-2,4,5,7-tetraen-2-yl]thiophen-2-yl]sulfonyloxane-4-carboxamide

N-hydroxy-4-[5-[6-(3,3,4,4,4-pentafluorobutyl)-1-azacyclohepta-2,4,5,7-tetraen-2-yl]thiophen-2-yl]sulfonyloxane-4-carboxamide (PubChem CID 142902681) has the molecular formula C20H19F5N2O5S2 and a molecular weight of 526.51 g/mol. Its IUPAC name is N-hydroxy-4-[5-[6-(3,3,4,4,4-pentafluorobutyl)-1-azacyclohepta-2,4,5,7-tetraen-2-yl]thiophen-2-yl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[5-[6-(3,3,4,4,4-pentafluorobutyl)-1-azacyclohepta-2,4,5,7-tetraen-2-yl]thiophen-2-yl]sulfonyloxane-4-carboxamide
PubChem CID142902681
Molecular FormulaC20H19F5N2O5S2
Molecular Weight526.51 g/mol
Exact Mass526.07
IUPAC NameN-hydroxy-4-[5-[6-(3,3,4,4,4-pentafluorobutyl)-1-azacyclohepta-2,4,5,7-tetraen-2-yl]thiophen-2-yl]sulfonyloxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(C3=CC=C=C(CCC(F)(F)C(F)(F)F)C=N3)s2)CCOCC1
InChIInChI=1S/C20H19F5N2O5S2/c21-19(22,20(23,24)25)7-6-13-2-1-3-14(26-12-13)15-4-5-16(33-15)34(30,31)18(17(28)27-29)8-10-32-11-9-18/h1,3-5,12,29H,6-11H2,(H,27,28)
InChIKeyTZFIJRHOHHHXCG-UHFFFAOYSA-N
XLogP4.06
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 54.06
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[5-[6-(3,3,4,4,4-pentafluorobutyl)-1-azacyclohepta-2,4,5,7-tetraen-2-yl]thiophen-2-yl]sulfonyloxane-4-carboxamide?
The IUPAC name of N-hydroxy-4-[5-[6-(3,3,4,4,4-pentafluorobutyl)-1-azacyclohepta-2,4,5,7-tetraen-2-yl]thiophen-2-yl]sulfonyloxane-4-carboxamide (CID 142902681) is N-hydroxy-4-[5-[6-(3,3,4,4,4-pentafluorobutyl)-1-azacyclohepta-2,4,5,7-tetraen-2-yl]thiophen-2-yl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for N-hydroxy-4-[5-[6-(3,3,4,4,4-pentafluorobutyl)-1-azacyclohepta-2,4,5,7-tetraen-2-yl]thiophen-2-yl]sulfonyloxane-4-carboxamide?
The canonical SMILES for N-hydroxy-4-[5-[6-(3,3,4,4,4-pentafluorobutyl)-1-azacyclohepta-2,4,5,7-tetraen-2-yl]thiophen-2-yl]sulfonyloxane-4-carboxamide is O=C(NO)C1(S(=O)(=O)c2ccc(C3=CC=C=C(CCC(F)(F)C(F)(F)F)C=N3)s2)CCOCC1.
What is the InChIKey of N-hydroxy-4-[5-[6-(3,3,4,4,4-pentafluorobutyl)-1-azacyclohepta-2,4,5,7-tetraen-2-yl]thiophen-2-yl]sulfonyloxane-4-carboxamide?
The InChIKey is TZFIJRHOHHHXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N2O5S2/c21-19(22,20(23,24)25)7-6-13-2-1-3-14(26-12-13)15-4-5-16(33-15)34(30,31)18(17(28)27-29)8-10-32-11-9-18/h1,3-5,12,29H,6-11H2,(H,27,28).
What are the key properties of N-hydroxy-4-[5-[6-(3,3,4,4,4-pentafluorobutyl)-1-azacyclohepta-2,4,5,7-tetraen-2-yl]thiophen-2-yl]sulfonyloxane-4-carboxamide?
N-hydroxy-4-[5-[6-(3,3,4,4,4-pentafluorobutyl)-1-azacyclohepta-2,4,5,7-tetraen-2-yl]thiophen-2-yl]sulfonyloxane-4-carboxamide has a molecular weight of 526.51 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[5-[6-(3,3,4,4,4-pentafluorobutyl)-1-azacyclohepta-2,4,5,7-tetraen-2-yl]thiophen-2-yl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 142902681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).