4-(fluoromethyl)-3-(4-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide

C22H24F4N2O4S — CID 122547450

IUPAC4-(fluoromethyl)-3-(4-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC1(O)CCCCN(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2CF)CC1
InChIInChI=1S/C22H24F4N2O4S/c1-22(30)6-2-3-8-28(9-7-22)33(31,32)19-10-14(4-5-15(19)13-23)21(29)27-16-11-17(24)20(26)18(25)12-16/h4-5,10-12,30H,2-3,6-9,13H2,1H3,(H,27,29)
InChIKeyRNAXSLDVNMRGBI-UHFFFAOYSA-N
MW488.50 g/mol
LogP4.14
Rot. Bonds5

About 4-(fluoromethyl)-3-(4-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide

4-(fluoromethyl)-3-(4-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 122547450) has the molecular formula C22H24F4N2O4S and a molecular weight of 488.50 g/mol. Its IUPAC name is 4-(fluoromethyl)-3-(4-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-(fluoromethyl)-3-(4-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID122547450
Molecular FormulaC22H24F4N2O4S
Molecular Weight488.50 g/mol
Exact Mass488.14
IUPAC Name4-(fluoromethyl)-3-(4-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC1(O)CCCCN(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2CF)CC1
InChIInChI=1S/C22H24F4N2O4S/c1-22(30)6-2-3-8-28(9-7-22)33(31,32)19-10-14(4-5-15(19)13-23)21(29)27-16-11-17(24)20(26)18(25)12-16/h4-5,10-12,30H,2-3,6-9,13H2,1H3,(H,27,29)
InChIKeyRNAXSLDVNMRGBI-UHFFFAOYSA-N
XLogP4.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(fluoromethyl)-3-(4-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(fluoromethyl)-3-(3-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 122547327
N-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide
CID 118230052
4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 118229976
4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 118404422
N-(3,5-difluorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 27906900
4-fluoro-3-(4-fluoro-5-hydroxyazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 122547391
4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 118230075
N-(4-acetylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665148
4-fluoro-N-(4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26594011
3-(3,3-difluoro-4-hydroxyazepan-1-yl)sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 118230180
N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-4-hydroxyazocan-1-yl)sulfonyl-4-fluorobenzamide
CID 122547366
N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55896344

Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-3-(4-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-(fluoromethyl)-3-(4-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide (CID 122547450) is 4-(fluoromethyl)-3-(4-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-(fluoromethyl)-3-(4-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-(fluoromethyl)-3-(4-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide is CC1(O)CCCCN(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2CF)CC1.
What is the InChIKey of 4-(fluoromethyl)-3-(4-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is RNAXSLDVNMRGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O4S/c1-22(30)6-2-3-8-28(9-7-22)33(31,32)19-10-14(4-5-15(19)13-23)21(29)27-16-11-17(24)20(26)18(25)12-16/h4-5,10-12,30H,2-3,6-9,13H2,1H3,(H,27,29).
What are the key properties of 4-(fluoromethyl)-3-(4-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
4-(fluoromethyl)-3-(4-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 488.50 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-3-(4-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 122547450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).