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

C22H24F4N2O4S — CID 122547327

IUPAC4-(fluoromethyl)-3-(3-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC1CCCCN(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2CF)CC1O
InChIInChI=1S/C22H24F4N2O4S/c1-13-4-2-3-7-28(12-19(13)29)33(31,32)20-8-14(5-6-15(20)11-23)22(30)27-16-9-17(24)21(26)18(25)10-16/h5-6,8-10,13,19,29H,2-4,7,11-12H2,1H3,(H,27,30)
InChIKeyFLRSJMQTFDHXCU-UHFFFAOYSA-N
MW488.50 g/mol
LogP4.00
Rot. Bonds5

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

4-(fluoromethyl)-3-(3-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 122547327) has the molecular formula C22H24F4N2O4S and a molecular weight of 488.50 g/mol. Its IUPAC name is 4-(fluoromethyl)-3-(3-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-(fluoromethyl)-3-(3-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID122547327
Molecular FormulaC22H24F4N2O4S
Molecular Weight488.50 g/mol
Exact Mass488.14
IUPAC Name4-(fluoromethyl)-3-(3-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC1CCCCN(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2CF)CC1O
InChIInChI=1S/C22H24F4N2O4S/c1-13-4-2-3-7-28(12-19(13)29)33(31,32)20-8-14(5-6-15(20)11-23)22(30)27-16-9-17(24)21(26)18(25)10-16/h5-6,8-10,13,19,29H,2-4,7,11-12H2,1H3,(H,27,30)
InChIKeyFLRSJMQTFDHXCU-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(fluoromethyl)-3-(4-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 122547450
4-fluoro-3-(3-fluoroazepan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 118230075
N-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide
CID 118230052
4-fluoro-3-(4-fluoro-5-hydroxyazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 122547391
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 146301309
N-(3,4-difluorophenyl)-4-fluoro-3-[(3S)-4-fluoro-3-hydroxyazepan-1-yl]sulfonylbenzamide
CID 118229956
3-(3,3-difluoro-4-hydroxyazepan-1-yl)sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 118230180
[1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid
CID 146301441
N-(3,4-difluorophenyl)-4-fluoro-3-(4-hydroxy-5-methylazepan-1-yl)sulfonylbenzamide
CID 118230125
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
[(2R)-1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-2-yl]methylcarbamic acid
CID 146301412

Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-3-(3-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-(fluoromethyl)-3-(3-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide (CID 122547327) is 4-(fluoromethyl)-3-(3-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-(fluoromethyl)-3-(3-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-(fluoromethyl)-3-(3-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide is CC1CCCCN(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc2CF)CC1O.
What is the InChIKey of 4-(fluoromethyl)-3-(3-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is FLRSJMQTFDHXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O4S/c1-13-4-2-3-7-28(12-19(13)29)33(31,32)20-8-14(5-6-15(20)11-23)22(30)27-16-9-17(24)21(26)18(25)10-16/h5-6,8-10,13,19,29H,2-4,7,11-12H2,1H3,(H,27,30).
What are the key properties of 4-(fluoromethyl)-3-(3-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide?
4-(fluoromethyl)-3-(3-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 488.50 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-3-(3-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 122547327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).