3-[(4-tert-butylphenyl)methylsulfinyl]-N-(4-fluorophenyl)propanamide

C20H24FNO2S — CID 47087807

IUPAC3-[(4-tert-butylphenyl)methylsulfinyl]-N-(4-fluorophenyl)propanamide
SMILESCC(C)(C)c1ccc(CS(=O)CCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H24FNO2S/c1-20(2,3)16-6-4-15(5-7-16)14-25(24)13-12-19(23)22-18-10-8-17(21)9-11-18/h4-11H,12-14H2,1-3H3,(H,22,23)
InChIKeyRDTGPOMBELTMOL-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.40
Rot. Bonds6

About 3-[(4-tert-butylphenyl)methylsulfinyl]-N-(4-fluorophenyl)propanamide

3-[(4-tert-butylphenyl)methylsulfinyl]-N-(4-fluorophenyl)propanamide (PubChem CID 47087807) has the molecular formula C20H24FNO2S and a molecular weight of 361.48 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methylsulfinyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methylsulfinyl]-N-(4-fluorophenyl)propanamide
PubChem CID47087807
Molecular FormulaC20H24FNO2S
Molecular Weight361.48 g/mol
Exact Mass361.15
IUPAC Name3-[(4-tert-butylphenyl)methylsulfinyl]-N-(4-fluorophenyl)propanamide
SMILESCC(C)(C)c1ccc(CS(=O)CCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H24FNO2S/c1-20(2,3)16-6-4-15(5-7-16)14-25(24)13-12-19(23)22-18-10-8-17(21)9-11-18/h4-11H,12-14H2,1-3H3,(H,22,23)
InChIKeyRDTGPOMBELTMOL-UHFFFAOYSA-N
XLogP4.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-fluorophenyl)-3-[(S)-(4-methylphenyl)methylsulfinyl]propanamide
CID 94795972
N-(4-fluorophenyl)-3-[(S)-(2-methylphenyl)methylsulfinyl]propanamide
CID 94795976
3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(4-tert-butylphenyl)propanamide
CID 113121149
3-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 27844351
N-(4-fluorophenyl)-2-[[4-(hydroxymethyl)phenyl]methylsulfinyl]acetamide
CID 110005569
4-(4-tert-butylanilino)-4-oxobutanoic acid
CID 670635
3-(4-tert-butylphenyl)-N-(4-chlorophenyl)propanamide
CID 19221191
N,N'-bis[4-[(4-tert-butylbenzoyl)amino]phenyl]butanediamide
CID 17235325
3-[2-(4-fluorophenyl)ethylamino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 109025174
3-(4-fluorophenyl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanamide
CID 110622806
N-[4-(aminomethyl)phenyl]-3-tert-butylsulfinylpropanamide
CID 81329230
3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 113121176

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methylsulfinyl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of 3-[(4-tert-butylphenyl)methylsulfinyl]-N-(4-fluorophenyl)propanamide (CID 47087807) is 3-[(4-tert-butylphenyl)methylsulfinyl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methylsulfinyl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-[(4-tert-butylphenyl)methylsulfinyl]-N-(4-fluorophenyl)propanamide is CC(C)(C)c1ccc(CS(=O)CCC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methylsulfinyl]-N-(4-fluorophenyl)propanamide?
The InChIKey is RDTGPOMBELTMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO2S/c1-20(2,3)16-6-4-15(5-7-16)14-25(24)13-12-19(23)22-18-10-8-17(21)9-11-18/h4-11H,12-14H2,1-3H3,(H,22,23).
What are the key properties of 3-[(4-tert-butylphenyl)methylsulfinyl]-N-(4-fluorophenyl)propanamide?
3-[(4-tert-butylphenyl)methylsulfinyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 361.48 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methylsulfinyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 47087807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).