N-[4-[3-[4-(difluoromethoxy)phenyl]-3-phenylprop-1-ynyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide

C32H27F2NO4S — CID 141463810

IUPACN-[4-[3-[4-(difluoromethoxy)phenyl]-3-phenylprop-1-ynyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C#CC(c3ccccc3)c3ccc(OC(F)F)cc3)cc2)cc1
InChIInChI=1S/C32H27F2NO4S/c1-2-40(37,38)29-19-10-24(11-20-29)22-31(36)35-27-15-8-23(9-16-27)12-21-30(25-6-4-3-5-7-25)26-13-17-28(18-14-26)39-32(33)34/h3-11,13-20,30,32H,2,22H2,1H3,(H,35,36)
InChIKeyAKNSSSSHKMCJON-UHFFFAOYSA-N
MW559.63 g/mol
LogP6.45
Rot. Bonds9

About N-[4-[3-[4-(difluoromethoxy)phenyl]-3-phenylprop-1-ynyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide

N-[4-[3-[4-(difluoromethoxy)phenyl]-3-phenylprop-1-ynyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 141463810) has the molecular formula C32H27F2NO4S and a molecular weight of 559.63 g/mol. Its IUPAC name is N-[4-[3-[4-(difluoromethoxy)phenyl]-3-phenylprop-1-ynyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[3-[4-(difluoromethoxy)phenyl]-3-phenylprop-1-ynyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID141463810
Molecular FormulaC32H27F2NO4S
Molecular Weight559.63 g/mol
Exact Mass559.16
IUPAC NameN-[4-[3-[4-(difluoromethoxy)phenyl]-3-phenylprop-1-ynyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C#CC(c3ccccc3)c3ccc(OC(F)F)cc3)cc2)cc1
InChIInChI=1S/C32H27F2NO4S/c1-2-40(37,38)29-19-10-24(11-20-29)22-31(36)35-27-15-8-23(9-16-27)12-21-30(25-6-4-3-5-7-25)26-13-17-28(18-14-26)39-32(33)34/h3-11,13-20,30,32H,2,22H2,1H3,(H,35,36)
InChIKeyAKNSSSSHKMCJON-UHFFFAOYSA-N
XLogP6.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)-2-[4-(difluoromethoxy)phenyl]acetamide
CID 35049094
2-[4-(difluoromethoxy)phenyl]-N-(4-methylphenyl)acetamide
CID 33142215
3-[4-[[2-[4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120541324
1-(difluoromethoxy)-4-ethylsulfonylbenzene
CID 71207645
N-[4-[2-(difluoromethoxy)phenyl]-3,5-difluorophenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71285710
N-[4-(difluoromethoxy)phenyl]-3,3-diphenylpropanamide
CID 7941321
N-[4-(cyclopropylsulfamoyl)phenyl]-2-[4-(difluoromethoxy)phenyl]acetamide
CID 34431227
N-[4-(difluoromethoxy)phenyl]-2-(4-nitrophenyl)acetamide
CID 9405238
(3S)-3-acetamido-N-[4-(difluoromethoxy)phenyl]-3-phenylpropanamide
CID 8502651
3-(benzenesulfonamido)-N-[4-(difluoromethoxy)phenyl]propanamide
CID 26800768
N-[4-(difluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 27147330
2-(4-ethylsulfonylphenyl)-N-[4-[2,2,2-trifluoro-1-(2-methylpropoxy)-1-phenylethyl]phenyl]acetamide
CID 118395838

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(difluoromethoxy)phenyl]-3-phenylprop-1-ynyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[4-[3-[4-(difluoromethoxy)phenyl]-3-phenylprop-1-ynyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (CID 141463810) is N-[4-[3-[4-(difluoromethoxy)phenyl]-3-phenylprop-1-ynyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[4-[3-[4-(difluoromethoxy)phenyl]-3-phenylprop-1-ynyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[4-[3-[4-(difluoromethoxy)phenyl]-3-phenylprop-1-ynyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C#CC(c3ccccc3)c3ccc(OC(F)F)cc3)cc2)cc1.
What is the InChIKey of N-[4-[3-[4-(difluoromethoxy)phenyl]-3-phenylprop-1-ynyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is AKNSSSSHKMCJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2NO4S/c1-2-40(37,38)29-19-10-24(11-20-29)22-31(36)35-27-15-8-23(9-16-27)12-21-30(25-6-4-3-5-7-25)26-13-17-28(18-14-26)39-32(33)34/h3-11,13-20,30,32H,2,22H2,1H3,(H,35,36).
What are the key properties of N-[4-[3-[4-(difluoromethoxy)phenyl]-3-phenylprop-1-ynyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[4-[3-[4-(difluoromethoxy)phenyl]-3-phenylprop-1-ynyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 559.63 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(difluoromethoxy)phenyl]-3-phenylprop-1-ynyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 141463810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).