3,4,5-trifluoro-N-[[1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide

C21H24F3NO3S — CID 11976084

IUPAC3,4,5-trifluoro-N-[[1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1(Cc2ccc(CCO)cc2)CCCC1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H24F3NO3S/c22-18-11-17(12-19(23)20(18)24)29(27,28)25-14-21(8-1-2-9-21)13-16-5-3-15(4-6-16)7-10-26/h3-6,11-12,25-26H,1-2,7-10,13-14H2
InChIKeyHJEYGGKWWZMBKB-UHFFFAOYSA-N
MW427.49 g/mol
LogP3.72
Rot. Bonds8

About 3,4,5-trifluoro-N-[[1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide

3,4,5-trifluoro-N-[[1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide (PubChem CID 11976084) has the molecular formula C21H24F3NO3S and a molecular weight of 427.49 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-[[1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4,5-trifluoro-N-[[1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide
PubChem CID11976084
Molecular FormulaC21H24F3NO3S
Molecular Weight427.49 g/mol
Exact Mass427.14
IUPAC Name3,4,5-trifluoro-N-[[1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCC1(Cc2ccc(CCO)cc2)CCCC1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C21H24F3NO3S/c22-18-11-17(12-19(23)20(18)24)29(27,28)25-14-21(8-1-2-9-21)13-16-5-3-15(4-6-16)7-10-26/h3-6,11-12,25-26H,1-2,7-10,13-14H2
InChIKeyHJEYGGKWWZMBKB-UHFFFAOYSA-N
XLogP3.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-[[1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide?
The IUPAC name of 3,4,5-trifluoro-N-[[1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide (CID 11976084) is 3,4,5-trifluoro-N-[[1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3,4,5-trifluoro-N-[[1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide?
The canonical SMILES for 3,4,5-trifluoro-N-[[1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide is O=S(=O)(NCC1(Cc2ccc(CCO)cc2)CCCC1)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 3,4,5-trifluoro-N-[[1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide?
The InChIKey is HJEYGGKWWZMBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO3S/c22-18-11-17(12-19(23)20(18)24)29(27,28)25-14-21(8-1-2-9-21)13-16-5-3-15(4-6-16)7-10-26/h3-6,11-12,25-26H,1-2,7-10,13-14H2.
What are the key properties of 3,4,5-trifluoro-N-[[1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide?
3,4,5-trifluoro-N-[[1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide has a molecular weight of 427.49 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-[[1-[[4-(2-hydroxyethyl)phenyl]methyl]cyclopentyl]methyl]benzenesulfonamide is sourced from PubChem (CID 11976084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).