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

C24H22ClN3O3S — CID 85061160

IUPAC2-amino-N-[3-benzoyl-4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]-3-sulfanylpropanamide
SMILESNC(CS)C(=O)Nc1ccc(NC(=O)Cc2ccc(Cl)cc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C24H22ClN3O3S/c25-17-8-6-15(7-9-17)12-22(29)28-21-11-10-18(27-24(31)20(26)14-32)13-19(21)23(30)16-4-2-1-3-5-16/h1-11,13,20,32H,12,14,26H2,(H,27,31)(H,28,29)
InChIKeyZWJWHZWSGHWFAU-UHFFFAOYSA-N
MW467.98 g/mol
LogP3.95
Rot. Bonds8

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

2-amino-N-[3-benzoyl-4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]-3-sulfanylpropanamide (PubChem CID 85061160) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is 2-amino-N-[3-benzoyl-4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-amino-N-[3-benzoyl-4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]-3-sulfanylpropanamide
PubChem CID85061160
Molecular FormulaC24H22ClN3O3S
Molecular Weight467.98 g/mol
Exact Mass467.11
IUPAC Name2-amino-N-[3-benzoyl-4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]-3-sulfanylpropanamide
SMILESNC(CS)C(=O)Nc1ccc(NC(=O)Cc2ccc(Cl)cc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C24H22ClN3O3S/c25-17-8-6-15(7-9-17)12-22(29)28-21-11-10-18(27-24(31)20(26)14-32)13-19(21)23(30)16-4-2-1-3-5-16/h1-11,13,20,32H,12,14,26H2,(H,27,31)(H,28,29)
InChIKeyZWJWHZWSGHWFAU-UHFFFAOYSA-N
XLogP3.95
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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
[(2R)-1-[3-benzoyl-4-(3-carboxypropanoylamino)anilino]-1-oxo-3-sulfanylpropan-2-yl]azanium
CID 91931713
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
(E)-N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-enamide
CID 101196855
N-(2-benzoyl-4-chlorophenyl)-2-iodoacetamide
CID 12500538
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782592
2-amino-N-(2-benzoyl-4-chlorophenyl)-2-fluoroacetamide
CID 23332701
2-amino-N-[4-fluoro-3-[(2-phenylacetyl)amino]phenyl]pentanamide
CID 119289645
N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]anthracene-9-carboxamide
CID 10166062
3-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]phenyl]-2-sulfanylpropanamide
CID 139989647
N-[2-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]anilino]-2-oxoethyl]heptadecanamide
CID 10283110

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-benzoyl-4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]-3-sulfanylpropanamide?
The IUPAC name of 2-amino-N-[3-benzoyl-4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]-3-sulfanylpropanamide (CID 85061160) is 2-amino-N-[3-benzoyl-4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]-3-sulfanylpropanamide.
What is the SMILES notation for 2-amino-N-[3-benzoyl-4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]-3-sulfanylpropanamide?
The canonical SMILES for 2-amino-N-[3-benzoyl-4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]-3-sulfanylpropanamide is NC(CS)C(=O)Nc1ccc(NC(=O)Cc2ccc(Cl)cc2)c(C(=O)c2ccccc2)c1.
What is the InChIKey of 2-amino-N-[3-benzoyl-4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]-3-sulfanylpropanamide?
The InChIKey is ZWJWHZWSGHWFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c25-17-8-6-15(7-9-17)12-22(29)28-21-11-10-18(27-24(31)20(26)14-32)13-19(21)23(30)16-4-2-1-3-5-16/h1-11,13,20,32H,12,14,26H2,(H,27,31)(H,28,29).
What are the key properties of 2-amino-N-[3-benzoyl-4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]-3-sulfanylpropanamide?
2-amino-N-[3-benzoyl-4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]-3-sulfanylpropanamide has a molecular weight of 467.98 g/mol, XLogP of 3.95, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-benzoyl-4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]-3-sulfanylpropanamide is sourced from PubChem (CID 85061160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).