(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide

C25H33Cl2N3O4S — CID 100505479

About (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide

(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide (PubChem CID 100505479) has the molecular formula C25H33Cl2N3O4S and a molecular weight of 542.53 g/mol. Its IUPAC name is (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide
• PubChem CID: 100505479
• Molecular Formula: C25H33Cl2N3O4S
• Molecular Weight: 542.53 g/mol
• Exact Mass: 541.16
• IUPAC Name: (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide
• SMILES: CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O
• InChI: InChI=1S/C25H33Cl2N3O4S/c1-6-13-28-25(32)18(4)29(15-19-7-12-22(26)23(27)14-19)24(31)16-30(35(5,33)34)21-10-8-20(9-11-21)17(2)3/h7-12,14,17-18H,6,13,15-16H2,1-5H3,(H,28,32)/t18-/m0/s1
• InChIKey: JTKTYQRXRMSKQU-SFHVURJKSA-N
• XLogP: 4.83
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.53
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide?

The IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide (CID 100505479) is (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide.

What is the SMILES notation for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide?

The canonical SMILES for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O.

What is the InChIKey of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide?

The InChIKey is JTKTYQRXRMSKQU-SFHVURJKSA-N. The full InChI is InChI=1S/C25H33Cl2N3O4S/c1-6-13-28-25(32)18(4)29(15-19-7-12-22(26)23(27)14-19)24(31)16-30(35(5,33)34)21-10-8-20(9-11-21)17(2)3/h7-12,14,17-18H,6,13,15-16H2,1-5H3,(H,28,32)/t18-/m0/s1.

What are the key properties of (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide?

(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide has a molecular weight of 542.53 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100505479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).