2-[(3,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide

C₃₀H₂₉Cl₂N₃O₄S — CID 132635353

About 2-[(3,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide

2-[(3,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132635353) has the molecular formula C₃₀H₂₉Cl₂N₃O₄S and a molecular weight of 598.55 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 132635353
• Molecular Formula: C₃₀H₂₉Cl₂N₃O₄S
• Molecular Weight: 598.55 g/mol
• Exact Mass: 597.13
• IUPAC Name: 2-[(3,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
• InChI: InChI=1S/C30H29Cl2N3O4S/c1-33-30(37)28(18-21-9-4-3-5-10-21)34(19-22-15-16-25(31)26(32)17-22)29(36)20-35(40(2,38)39)27-14-8-12-23-11-6-7-13-24(23)27/h3-17,28H,18-20H2,1-2H3,(H,33,37)
• InChIKey: PCPKRTTZOFKZPR-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.55
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide?

The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132635353) is 2-[(3,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide?

The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O.

What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide?

The InChIKey is PCPKRTTZOFKZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N3O4S/c1-33-30(37)28(18-21-9-4-3-5-10-21)34(19-22-15-16-25(31)26(32)17-22)29(36)20-35(40(2,38)39)27-14-8-12-23-11-6-7-13-24(23)27/h3-17,28H,18-20H2,1-2H3,(H,33,37).

What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide?

2-[(3,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 598.55 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132635353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 132635353 — identifiers, structure, computed properties (public domain)

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