N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-sulfamoylbenzamide

C21H16F3N3O5S — CID 155547815

IUPACN-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-sulfamoylbenzamide
SMILESNS(=O)(=O)c1ccc(C(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1
InChIInChI=1S/C21H16F3N3O5S/c22-16-9-14(10-17(23)18(16)24)11-1-3-12(4-2-11)19(21(29)27-30)26-20(28)13-5-7-15(8-6-13)33(25,31)32/h1-10,19,30H,(H,26,28)(H,27,29)(H2,25,31,32)
InChIKeyGUMYUNDNAFKZIU-UHFFFAOYSA-N
MW479.44 g/mol
LogP2.39
Rot. Bonds6

About N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-sulfamoylbenzamide

N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-sulfamoylbenzamide (PubChem CID 155547815) has the molecular formula C21H16F3N3O5S and a molecular weight of 479.44 g/mol. Its IUPAC name is N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-sulfamoylbenzamide
PubChem CID155547815
Molecular FormulaC21H16F3N3O5S
Molecular Weight479.44 g/mol
Exact Mass479.08
IUPAC NameN-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-sulfamoylbenzamide
SMILESNS(=O)(=O)c1ccc(C(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1
InChIInChI=1S/C21H16F3N3O5S/c22-16-9-14(10-17(23)18(16)24)11-1-3-12(4-2-11)19(21(29)27-30)26-20(28)13-5-7-15(8-6-13)33(25,31)32/h1-10,19,30H,(H,26,28)(H,27,29)(H2,25,31,32)
InChIKeyGUMYUNDNAFKZIU-UHFFFAOYSA-N
XLogP2.39
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-sulfamoylbenzamide?
The IUPAC name of N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-sulfamoylbenzamide (CID 155547815) is N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-sulfamoylbenzamide?
The canonical SMILES for N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-sulfamoylbenzamide is NS(=O)(=O)c1ccc(C(=O)NC(C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1.
What is the InChIKey of N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-sulfamoylbenzamide?
The InChIKey is GUMYUNDNAFKZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O5S/c22-16-9-14(10-17(23)18(16)24)11-1-3-12(4-2-11)19(21(29)27-30)26-20(28)13-5-7-15(8-6-13)33(25,31)32/h1-10,19,30H,(H,26,28)(H,27,29)(H2,25,31,32).
What are the key properties of N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-sulfamoylbenzamide?
N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-sulfamoylbenzamide has a molecular weight of 479.44 g/mol, XLogP of 2.39, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(hydroxyamino)-2-oxo-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 155547815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).