N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C29H32ClF2N3O4S — CID 133262782

About N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133262782) has the molecular formula C29H32ClF2N3O4S and a molecular weight of 592.11 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133262782
• Molecular Formula: C29H32ClF2N3O4S
• Molecular Weight: 592.11 g/mol
• Exact Mass: 591.18
• IUPAC Name: N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O
• InChI: InChI=1S/C29H32ClF2N3O4S/c1-29(2,3)33-28(37)26(16-20-8-6-5-7-9-20)34(18-21-10-12-22(30)13-11-21)27(36)19-35(40(4,38)39)23-14-15-24(31)25(32)17-23/h5-15,17,26H,16,18-19H2,1-4H3,(H,33,37)
• InChIKey: FNFCBFHOSWSMLW-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.11
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 133262782) is N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O.

What is the InChIKey of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is FNFCBFHOSWSMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N3O4S/c1-29(2,3)33-28(37)26(16-20-8-6-5-7-9-20)34(18-21-10-12-22(30)13-11-21)27(36)19-35(40(4,38)39)23-14-15-24(31)25(32)17-23/h5-15,17,26H,16,18-19H2,1-4H3,(H,33,37).

What are the key properties of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?

N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 592.11 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133262782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).