N-[(2-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide

C23H28Cl3N3O4S — CID 132687687

About N-[(2-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide

N-[(2-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 132687687) has the molecular formula C23H28Cl3N3O4S and a molecular weight of 548.92 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
• PubChem CID: 132687687
• Molecular Formula: C23H28Cl3N3O4S
• Molecular Weight: 548.92 g/mol
• Exact Mass: 547.09
• IUPAC Name: N-[(2-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
• SMILES: CCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C23H28Cl3N3O4S/c1-4-27-23(31)16(2)28(15-17-8-5-6-9-19(17)25)22(30)10-7-13-29(34(3,32)33)21-14-18(24)11-12-20(21)26/h5-6,8-9,11-12,14,16H,4,7,10,13,15H2,1-3H3,(H,27,31)
• InChIKey: MCOZWNBTTACERN-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.92
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide (CID 132687687) is N-[(2-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide is CCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide?

The InChIKey is MCOZWNBTTACERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl3N3O4S/c1-4-27-23(31)16(2)28(15-17-8-5-6-9-19(17)25)22(30)10-7-13-29(34(3,32)33)21-14-18(24)11-12-20(21)26/h5-6,8-9,11-12,14,16H,4,7,10,13,15H2,1-3H3,(H,27,31).

What are the key properties of N-[(2-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide?

N-[(2-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 548.92 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 132687687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).