N-[[4-[(4-fluorophenyl)methyl]oxocan-2-yl]methyl]-2-(4-methylsulfonylphenyl)acetamide

C24H30FNO4S — CID 142811390

IUPACN-[[4-[(4-fluorophenyl)methyl]oxocan-2-yl]methyl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(CC(=O)NCC2CC(Cc3ccc(F)cc3)CCCCO2)cc1
InChIInChI=1S/C24H30FNO4S/c1-31(28,29)23-11-7-19(8-12-23)16-24(27)26-17-22-15-20(4-2-3-13-30-22)14-18-5-9-21(25)10-6-18/h5-12,20,22H,2-4,13-17H2,1H3,(H,26,27)
InChIKeyQCZXRJKVOHBDQQ-UHFFFAOYSA-N
MW447.57 g/mol
LogP3.71
Rot. Bonds7

About N-[[4-[(4-fluorophenyl)methyl]oxocan-2-yl]methyl]-2-(4-methylsulfonylphenyl)acetamide

N-[[4-[(4-fluorophenyl)methyl]oxocan-2-yl]methyl]-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 142811390) has the molecular formula C24H30FNO4S and a molecular weight of 447.57 g/mol. Its IUPAC name is N-[[4-[(4-fluorophenyl)methyl]oxocan-2-yl]methyl]-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[[4-[(4-fluorophenyl)methyl]oxocan-2-yl]methyl]-2-(4-methylsulfonylphenyl)acetamide
PubChem CID142811390
Molecular FormulaC24H30FNO4S
Molecular Weight447.57 g/mol
Exact Mass447.19
IUPAC NameN-[[4-[(4-fluorophenyl)methyl]oxocan-2-yl]methyl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(CC(=O)NCC2CC(Cc3ccc(F)cc3)CCCCO2)cc1
InChIInChI=1S/C24H30FNO4S/c1-31(28,29)23-11-7-19(8-12-23)16-24(27)26-17-22-15-20(4-2-3-13-30-22)14-18-5-9-21(25)10-6-18/h5-12,20,22H,2-4,13-17H2,1H3,(H,26,27)
InChIKeyQCZXRJKVOHBDQQ-UHFFFAOYSA-N
XLogP3.71
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-fluorophenyl)methyl]oxocan-2-yl]methyl]-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[[4-[(4-fluorophenyl)methyl]oxocan-2-yl]methyl]-2-(4-methylsulfonylphenyl)acetamide (CID 142811390) is N-[[4-[(4-fluorophenyl)methyl]oxocan-2-yl]methyl]-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[[4-[(4-fluorophenyl)methyl]oxocan-2-yl]methyl]-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[[4-[(4-fluorophenyl)methyl]oxocan-2-yl]methyl]-2-(4-methylsulfonylphenyl)acetamide is CS(=O)(=O)c1ccc(CC(=O)NCC2CC(Cc3ccc(F)cc3)CCCCO2)cc1.
What is the InChIKey of N-[[4-[(4-fluorophenyl)methyl]oxocan-2-yl]methyl]-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is QCZXRJKVOHBDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO4S/c1-31(28,29)23-11-7-19(8-12-23)16-24(27)26-17-22-15-20(4-2-3-13-30-22)14-18-5-9-21(25)10-6-18/h5-12,20,22H,2-4,13-17H2,1H3,(H,26,27).
What are the key properties of N-[[4-[(4-fluorophenyl)methyl]oxocan-2-yl]methyl]-2-(4-methylsulfonylphenyl)acetamide?
N-[[4-[(4-fluorophenyl)methyl]oxocan-2-yl]methyl]-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 447.57 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-fluorophenyl)methyl]oxocan-2-yl]methyl]-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 142811390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).