3-[4-[[cyclopentyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]phenyl]-N-hydroxypropanamide

C21H22F4N2O4S — CID 167087740

IUPAC3-[4-[[cyclopentyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]phenyl]-N-hydroxypropanamide
SMILESO=C(CCc1ccc(CN(C2CCCC2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1)NO
InChIInChI=1S/C21H22F4N2O4S/c22-16-11-17(20(24)21(25)19(16)23)32(30,31)27(15-3-1-2-4-15)12-14-7-5-13(6-8-14)9-10-18(28)26-29/h5-8,11,15,29H,1-4,9-10,12H2,(H,26,28)
InChIKeyVUZZEACSYISXJX-UHFFFAOYSA-N
MW474.48 g/mol
LogP3.81
Rot. Bonds8

About 3-[4-[[cyclopentyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]phenyl]-N-hydroxypropanamide

3-[4-[[cyclopentyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]phenyl]-N-hydroxypropanamide (PubChem CID 167087740) has the molecular formula C21H22F4N2O4S and a molecular weight of 474.48 g/mol. Its IUPAC name is 3-[4-[[cyclopentyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]phenyl]-N-hydroxypropanamide.

Molecular Properties

Compound Name3-[4-[[cyclopentyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]phenyl]-N-hydroxypropanamide
PubChem CID167087740
Molecular FormulaC21H22F4N2O4S
Molecular Weight474.48 g/mol
Exact Mass474.12
IUPAC Name3-[4-[[cyclopentyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]phenyl]-N-hydroxypropanamide
SMILESO=C(CCc1ccc(CN(C2CCCC2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1)NO
InChIInChI=1S/C21H22F4N2O4S/c22-16-11-17(20(24)21(25)19(16)23)32(30,31)27(15-3-1-2-4-15)12-14-7-5-13(6-8-14)9-10-18(28)26-29/h5-8,11,15,29H,1-4,9-10,12H2,(H,26,28)
InChIKeyVUZZEACSYISXJX-UHFFFAOYSA-N
XLogP3.81
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 3-[4-[[cyclopentyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]phenyl]-N-hydroxypropanamide?
The IUPAC name of 3-[4-[[cyclopentyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]phenyl]-N-hydroxypropanamide (CID 167087740) is 3-[4-[[cyclopentyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]phenyl]-N-hydroxypropanamide.
What is the SMILES notation for 3-[4-[[cyclopentyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]phenyl]-N-hydroxypropanamide?
The canonical SMILES for 3-[4-[[cyclopentyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]phenyl]-N-hydroxypropanamide is O=C(CCc1ccc(CN(C2CCCC2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1)NO.
What is the InChIKey of 3-[4-[[cyclopentyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]phenyl]-N-hydroxypropanamide?
The InChIKey is VUZZEACSYISXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O4S/c22-16-11-17(20(24)21(25)19(16)23)32(30,31)27(15-3-1-2-4-15)12-14-7-5-13(6-8-14)9-10-18(28)26-29/h5-8,11,15,29H,1-4,9-10,12H2,(H,26,28).
What are the key properties of 3-[4-[[cyclopentyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]phenyl]-N-hydroxypropanamide?
3-[4-[[cyclopentyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]phenyl]-N-hydroxypropanamide has a molecular weight of 474.48 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[cyclopentyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]phenyl]-N-hydroxypropanamide is sourced from PubChem (CID 167087740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).