N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

C24H28Cl2F3N3O4S — CID 132693086

About N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (PubChem CID 132693086) has the molecular formula C24H28Cl2F3N3O4S and a molecular weight of 582.47 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

Molecular Properties

• Compound Name: N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
• PubChem CID: 132693086
• Molecular Formula: C24H28Cl2F3N3O4S
• Molecular Weight: 582.47 g/mol
• Exact Mass: 581.11
• IUPAC Name: N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
• SMILES: CCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
• InChI: InChI=1S/C24H28Cl2F3N3O4S/c1-4-30-23(34)16(2)31(15-17-10-11-20(25)21(26)13-17)22(33)9-6-12-32(37(3,35)36)19-8-5-7-18(14-19)24(27,28)29/h5,7-8,10-11,13-14,16H,4,6,9,12,15H2,1-3H3,(H,30,34)
• InChIKey: FNJVULJKVJWKTK-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.47
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?

The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (CID 132693086) is N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?

The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is CCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.

What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?

The InChIKey is FNJVULJKVJWKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2F3N3O4S/c1-4-30-23(34)16(2)31(15-17-10-11-20(25)21(26)13-17)22(33)9-6-12-32(37(3,35)36)19-8-5-7-18(14-19)24(27,28)29/h5,7-8,10-11,13-14,16H,4,6,9,12,15H2,1-3H3,(H,30,34).

What are the key properties of N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?

N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide has a molecular weight of 582.47 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 132693086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).