4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C30H35Cl2N3O4S — CID 132636441

About 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 132636441) has the molecular formula C30H35Cl2N3O4S and a molecular weight of 604.60 g/mol. Its IUPAC name is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• PubChem CID: 132636441
• Molecular Formula: C30H35Cl2N3O4S
• Molecular Weight: 604.60 g/mol
• Exact Mass: 603.17
• IUPAC Name: 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
• SMILES: CCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O
• InChI: InChI=1S/C30H35Cl2N3O4S/c1-4-33-30(37)28(20-23-11-6-5-7-12-23)34(21-24-13-8-14-25(31)19-24)29(36)17-10-18-35(40(3,38)39)27-16-9-15-26(32)22(27)2/h5-9,11-16,19,28H,4,10,17-18,20-21H2,1-3H3,(H,33,37)
• InChIKey: TYRPGFIWPCHVOR-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.60
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The IUPAC name of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 132636441) is 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

What is the SMILES notation for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The canonical SMILES for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O.

What is the InChIKey of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

The InChIKey is TYRPGFIWPCHVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4S/c1-4-33-30(37)28(20-23-11-6-5-7-12-23)34(21-24-13-8-14-25(31)19-24)29(36)17-10-18-35(40(3,38)39)27-16-9-15-26(32)22(27)2/h5-9,11-16,19,28H,4,10,17-18,20-21H2,1-3H3,(H,33,37).

What are the key properties of 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?

4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 604.60 g/mol, XLogP of 5.62, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 132636441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).