N-(2-methoxy-2-phenylbutyl)-3-(4-methylsulfonylphenyl)propanamide

C21H27NO4S — CID 90599601

IUPACN-(2-methoxy-2-phenylbutyl)-3-(4-methylsulfonylphenyl)propanamide
SMILESCCC(CNC(=O)CCc1ccc(S(C)(=O)=O)cc1)(OC)c1ccccc1
InChIInChI=1S/C21H27NO4S/c1-4-21(26-2,18-8-6-5-7-9-18)16-22-20(23)15-12-17-10-13-19(14-11-17)27(3,24)25/h5-11,13-14H,4,12,15-16H2,1-3H3,(H,22,23)
InChIKeyFGDVNLJBGYGUSH-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.09
Rot. Bonds9

About N-(2-methoxy-2-phenylbutyl)-3-(4-methylsulfonylphenyl)propanamide

N-(2-methoxy-2-phenylbutyl)-3-(4-methylsulfonylphenyl)propanamide (PubChem CID 90599601) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-(2-methoxy-2-phenylbutyl)-3-(4-methylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-(2-methoxy-2-phenylbutyl)-3-(4-methylsulfonylphenyl)propanamide
PubChem CID90599601
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC NameN-(2-methoxy-2-phenylbutyl)-3-(4-methylsulfonylphenyl)propanamide
SMILESCCC(CNC(=O)CCc1ccc(S(C)(=O)=O)cc1)(OC)c1ccccc1
InChIInChI=1S/C21H27NO4S/c1-4-21(26-2,18-8-6-5-7-9-18)16-22-20(23)15-12-17-10-13-19(14-11-17)27(3,24)25/h5-11,13-14H,4,12,15-16H2,1-3H3,(H,22,23)
InChIKeyFGDVNLJBGYGUSH-UHFFFAOYSA-N
XLogP3.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(N,N-dimethylsulfamoyl)-N-(2-(2-fluorophenyl)-2-methoxypropyl)benzamide
CID 71810641
N-(2-(3-fluorophenyl)-2-methoxyethyl)-2-(4-(isopropylsulfonyl)phenyl)acetamide
CID 73168410
3-(benzenesulfonyl)-N-[2-(2-fluorophenyl)-2-methoxypropyl]propanamide
CID 90599180
N-[(R)-2-methoxy-2-phenylbutyl](p-fluorophenylthio)acetamide
CID 97428592
N-(2-hydroxy-2-phenylpropyl)-2-(4-(isopropylthio)phenyl)acetamide
CID 56765368
N-(2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl)-2-(4-(isopropylsulfonyl)phenyl)acetamide
CID 71782060
N-(2-(2-chlorophenyl)-2-methoxyethyl)-2-(4-(isopropylsulfonyl)phenyl)acetamide
CID 76149832
N-((1-(4-methoxyphenyl)cyclopentyl)methyl)-3-(4-(methylsulfonyl)phenyl)propanamide
CID 91624499
N-((2-methoxy-2,3-dihydro-1H-inden-2-yl)methyl)-3-(4-(methylsulfonyl)phenyl)propanamide
CID 91631322
N-[(R)-2-methoxy-2-phenylbutyl][p-(isopropylsulfonyl)phenyl]acetamide
CID 97428604
N-[(R)-2-methoxy-2-(o-tolyl)ethyl]3-(phenylsulfonyl)propionamide
CID 97553626
3-(p-mesylphenyl)-1-[(R)-2-phenyl-4-morpholinyl]-1-propanone
CID 100698965

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-2-phenylbutyl)-3-(4-methylsulfonylphenyl)propanamide?
The IUPAC name of N-(2-methoxy-2-phenylbutyl)-3-(4-methylsulfonylphenyl)propanamide (CID 90599601) is N-(2-methoxy-2-phenylbutyl)-3-(4-methylsulfonylphenyl)propanamide.
What is the SMILES notation for N-(2-methoxy-2-phenylbutyl)-3-(4-methylsulfonylphenyl)propanamide?
The canonical SMILES for N-(2-methoxy-2-phenylbutyl)-3-(4-methylsulfonylphenyl)propanamide is CCC(CNC(=O)CCc1ccc(S(C)(=O)=O)cc1)(OC)c1ccccc1.
What is the InChIKey of N-(2-methoxy-2-phenylbutyl)-3-(4-methylsulfonylphenyl)propanamide?
The InChIKey is FGDVNLJBGYGUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-4-21(26-2,18-8-6-5-7-9-18)16-22-20(23)15-12-17-10-13-19(14-11-17)27(3,24)25/h5-11,13-14H,4,12,15-16H2,1-3H3,(H,22,23).
What are the key properties of N-(2-methoxy-2-phenylbutyl)-3-(4-methylsulfonylphenyl)propanamide?
N-(2-methoxy-2-phenylbutyl)-3-(4-methylsulfonylphenyl)propanamide has a molecular weight of 389.52 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-2-phenylbutyl)-3-(4-methylsulfonylphenyl)propanamide is sourced from PubChem (CID 90599601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).