2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide

C26H35ClFN3O5S — CID 132688832

About 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132688832) has the molecular formula C26H35ClFN3O5S and a molecular weight of 556.10 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 132688832
• Molecular Formula: C26H35ClFN3O5S
• Molecular Weight: 556.10 g/mol
• Exact Mass: 555.20
• IUPAC Name: 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
• SMILES: CCC(C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
• InChI: InChI=1S/C26H35ClFN3O5S/c1-6-23(26(33)29-18(2)3)30(17-19-9-11-20(28)12-10-19)25(32)8-7-15-31(37(5,34)35)21-13-14-24(36-4)22(27)16-21/h9-14,16,18,23H,6-8,15,17H2,1-5H3,(H,29,33)
• InChIKey: YBVREHRKBZLQGM-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.10
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide?

The IUPAC name of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132688832) is 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide.

What is the SMILES notation for 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide?

The canonical SMILES for 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O.

What is the InChIKey of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide?

The InChIKey is YBVREHRKBZLQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClFN3O5S/c1-6-23(26(33)29-18(2)3)30(17-19-9-11-20(28)12-10-19)25(32)8-7-15-31(37(5,34)35)21-13-14-24(36-4)22(27)16-21/h9-14,16,18,23H,6-8,15,17H2,1-5H3,(H,29,33).

What are the key properties of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide?

2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 556.10 g/mol, XLogP of 4.37, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132688832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).