N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

C25H34ClN3O5S — CID 132683746

About N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide

N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 132683746) has the molecular formula C25H34ClN3O5S and a molecular weight of 524.08 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 132683746
• Molecular Formula: C25H34ClN3O5S
• Molecular Weight: 524.08 g/mol
• Exact Mass: 523.19
• IUPAC Name: N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: COc1cccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NC(C)C)S(C)(=O)=O)c1
• InChI: InChI=1S/C25H34ClN3O5S/c1-18(2)27-25(31)19(3)28(17-20-11-13-21(26)14-12-20)24(30)10-7-15-29(35(5,32)33)22-8-6-9-23(16-22)34-4/h6,8-9,11-14,16,18-19H,7,10,15,17H2,1-5H3,(H,27,31)
• InChIKey: QQNAXXLJZWYSGA-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.08
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 132683746) is N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is COc1cccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NC(C)C)S(C)(=O)=O)c1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is QQNAXXLJZWYSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O5S/c1-18(2)27-25(31)19(3)28(17-20-11-13-21(26)14-12-20)24(30)10-7-15-29(35(5,32)33)22-8-6-9-23(16-22)34-4/h6,8-9,11-14,16,18-19H,7,10,15,17H2,1-5H3,(H,27,31).

What are the key properties of N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide?

N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 524.08 g/mol, XLogP of 3.84, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132683746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).