3-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]phenyl]-2-sulfanylpropanamide

C31H28N2O3S — CID 139989647

IUPAC3-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]phenyl]-2-sulfanylpropanamide
SMILESCc1ccc(CC(=O)Nc2ccc(-c3ccccc3CC(S)C(N)=O)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C31H28N2O3S/c1-20-11-13-21(14-12-20)17-29(34)33-27-16-15-24(18-26(27)30(35)22-7-3-2-4-8-22)25-10-6-5-9-23(25)19-28(37)31(32)36/h2-16,18,28,37H,17,19H2,1H3,(H2,32,36)(H,33,34)
InChIKeyJDLQPRRKRWBNJW-UHFFFAOYSA-N
MW508.64 g/mol
LogP5.40
Rot. Bonds9

About 3-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]phenyl]-2-sulfanylpropanamide

3-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]phenyl]-2-sulfanylpropanamide (PubChem CID 139989647) has the molecular formula C31H28N2O3S and a molecular weight of 508.64 g/mol. Its IUPAC name is 3-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]phenyl]-2-sulfanylpropanamide.

Molecular Properties

Compound Name3-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]phenyl]-2-sulfanylpropanamide
PubChem CID139989647
Molecular FormulaC31H28N2O3S
Molecular Weight508.64 g/mol
Exact Mass508.18
IUPAC Name3-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]phenyl]-2-sulfanylpropanamide
SMILESCc1ccc(CC(=O)Nc2ccc(-c3ccccc3CC(S)C(N)=O)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C31H28N2O3S/c1-20-11-13-21(14-12-20)17-29(34)33-27-16-15-24(18-26(27)30(35)22-7-3-2-4-8-22)25-10-6-5-9-23(25)19-28(37)31(32)36/h2-16,18,28,37H,17,19H2,1H3,(H2,32,36)(H,33,34)
InChIKeyJDLQPRRKRWBNJW-UHFFFAOYSA-N
XLogP5.40
TPSA89.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzamide
CID 10297535
N-[2-benzoyl-4-[[2-(3-methylphenyl)acetyl]amino]phenyl]-2-(4-methylphenyl)acetamide
CID 11236897
N-[2-benzoyl-4-[(2-naphthalen-2-ylacetyl)amino]phenyl]-2-(4-methylphenyl)acetamide
CID 11214428
N-(2-benzoyl-4-methylphenyl)-2-(4-ethoxyphenyl)acetamide
CID 8719623
N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]anthracene-9-carboxamide
CID 10166062
N-(2-benzoyl-4-methylphenyl)-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]benzamide
CID 41126334
N-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-2-oxoethyl]heptadecanamide
CID 10283110
2-amino-N-[3-benzoyl-4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]-3-sulfanylpropanamide
CID 85061160
N-(2-benzylphenyl)-2-(4-methylphenyl)acetamide
CID 9192456
N-(2-benzoyl-4-bromophenyl)-2-(2,4-dimethylphenyl)acetamide
CID 41099780
N-(2-benzoyl-4-methylphenyl)-2-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]benzamide
CID 16828774
N-(2-benzoyl-4-methylphenyl)-2-piperidin-1-ylacetamide
CID 1360092

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]phenyl]-2-sulfanylpropanamide?
The IUPAC name of 3-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]phenyl]-2-sulfanylpropanamide (CID 139989647) is 3-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]phenyl]-2-sulfanylpropanamide.
What is the SMILES notation for 3-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]phenyl]-2-sulfanylpropanamide?
The canonical SMILES for 3-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]phenyl]-2-sulfanylpropanamide is Cc1ccc(CC(=O)Nc2ccc(-c3ccccc3CC(S)C(N)=O)cc2C(=O)c2ccccc2)cc1.
What is the InChIKey of 3-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]phenyl]-2-sulfanylpropanamide?
The InChIKey is JDLQPRRKRWBNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3S/c1-20-11-13-21(14-12-20)17-29(34)33-27-16-15-24(18-26(27)30(35)22-7-3-2-4-8-22)25-10-6-5-9-23(25)19-28(37)31(32)36/h2-16,18,28,37H,17,19H2,1H3,(H2,32,36)(H,33,34).
What are the key properties of 3-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]phenyl]-2-sulfanylpropanamide?
3-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]phenyl]-2-sulfanylpropanamide has a molecular weight of 508.64 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]phenyl]-2-sulfanylpropanamide is sourced from PubChem (CID 139989647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).