N-hydroxy-4-methoxy-2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylbutanamide

C21H22F5NO5S — CID 58623204

IUPACN-hydroxy-4-methoxy-2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylbutanamide
SMILESCOCCC(C(=O)NO)S(=O)(=O)c1ccc(-c2ccc(CCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H22F5NO5S/c1-32-13-11-18(19(28)27-29)33(30,31)17-8-6-16(7-9-17)15-4-2-14(3-5-15)10-12-20(22,23)21(24,25)26/h2-9,18,29H,10-13H2,1H3,(H,27,28)
InChIKeyVKYBDCGMVOZIJT-UHFFFAOYSA-N
MW495.47 g/mol
LogP4.17
Rot. Bonds10

About N-hydroxy-4-methoxy-2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylbutanamide

N-hydroxy-4-methoxy-2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylbutanamide (PubChem CID 58623204) has the molecular formula C21H22F5NO5S and a molecular weight of 495.47 g/mol. Its IUPAC name is N-hydroxy-4-methoxy-2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylbutanamide.

Molecular Properties

Compound NameN-hydroxy-4-methoxy-2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylbutanamide
PubChem CID58623204
Molecular FormulaC21H22F5NO5S
Molecular Weight495.47 g/mol
Exact Mass495.11
IUPAC NameN-hydroxy-4-methoxy-2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylbutanamide
SMILESCOCCC(C(=O)NO)S(=O)(=O)c1ccc(-c2ccc(CCC(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H22F5NO5S/c1-32-13-11-18(19(28)27-29)33(30,31)17-8-6-16(7-9-17)15-4-2-14(3-5-15)10-12-20(22,23)21(24,25)26/h2-9,18,29H,10-13H2,1H3,(H,27,28)
InChIKeyVKYBDCGMVOZIJT-UHFFFAOYSA-N
XLogP4.17
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxy-2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylbutanamide?
The IUPAC name of N-hydroxy-4-methoxy-2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylbutanamide (CID 58623204) is N-hydroxy-4-methoxy-2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylbutanamide.
What is the SMILES notation for N-hydroxy-4-methoxy-2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylbutanamide?
The canonical SMILES for N-hydroxy-4-methoxy-2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylbutanamide is COCCC(C(=O)NO)S(=O)(=O)c1ccc(-c2ccc(CCC(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of N-hydroxy-4-methoxy-2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylbutanamide?
The InChIKey is VKYBDCGMVOZIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F5NO5S/c1-32-13-11-18(19(28)27-29)33(30,31)17-8-6-16(7-9-17)15-4-2-14(3-5-15)10-12-20(22,23)21(24,25)26/h2-9,18,29H,10-13H2,1H3,(H,27,28).
What are the key properties of N-hydroxy-4-methoxy-2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylbutanamide?
N-hydroxy-4-methoxy-2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylbutanamide has a molecular weight of 495.47 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-methoxy-2-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylbutanamide is sourced from PubChem (CID 58623204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).