2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-2-methyl-N-phenylpropanamide

C26H28N2O4S — CID 134821990

IUPAC2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-2-methyl-N-phenylpropanamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C26H28N2O4S/c1-4-33(31,32)23-16-10-19(11-17-23)18-24(29)27-22-14-12-20(13-15-22)26(2,3)25(30)28-21-8-6-5-7-9-21/h5-17H,4,18H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyQECSHZAJHGHAOA-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.58
Rot. Bonds8

About 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-2-methyl-N-phenylpropanamide

2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-2-methyl-N-phenylpropanamide (PubChem CID 134821990) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-2-methyl-N-phenylpropanamide.

Molecular Properties

Compound Name2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-2-methyl-N-phenylpropanamide
PubChem CID134821990
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-2-methyl-N-phenylpropanamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C26H28N2O4S/c1-4-33(31,32)23-16-10-19(11-17-23)18-24(29)27-22-14-12-20(13-15-22)26(2,3)25(30)28-21-8-6-5-7-9-21/h5-17H,4,18H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyQECSHZAJHGHAOA-UHFFFAOYSA-N
XLogP4.58
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-2-methyl-N-phenylpropanamide?
The IUPAC name of 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-2-methyl-N-phenylpropanamide (CID 134821990) is 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-2-methyl-N-phenylpropanamide.
What is the SMILES notation for 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-2-methyl-N-phenylpropanamide?
The canonical SMILES for 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-2-methyl-N-phenylpropanamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccccc3)cc2)cc1.
What is the InChIKey of 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-2-methyl-N-phenylpropanamide?
The InChIKey is QECSHZAJHGHAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-4-33(31,32)23-16-10-19(11-17-23)18-24(29)27-22-14-12-20(13-15-22)26(2,3)25(30)28-21-8-6-5-7-9-21/h5-17H,4,18H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-2-methyl-N-phenylpropanamide?
2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-2-methyl-N-phenylpropanamide has a molecular weight of 464.59 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-2-methyl-N-phenylpropanamide is sourced from PubChem (CID 134821990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).