2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide

C31H32ClN3O4S — CID 132631664

About 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide

2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide (PubChem CID 132631664) has the molecular formula C31H32ClN3O4S and a molecular weight of 578.13 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide
• PubChem CID: 132631664
• Molecular Formula: C31H32ClN3O4S
• Molecular Weight: 578.13 g/mol
• Exact Mass: 577.18
• IUPAC Name: 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide
• SMILES: CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C31H32ClN3O4S/c1-3-33-31(37)29(19-23-11-5-4-6-12-23)35(21-26-15-9-10-16-28(26)32)30(36)22-34(2)40(38,39)27-18-17-24-13-7-8-14-25(24)20-27/h4-18,20,29H,3,19,21-22H2,1-2H3,(H,33,37)
• InChIKey: OBRKTOOAYFUUPF-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.13
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide?

The IUPAC name of 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide (CID 132631664) is 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide?

The canonical SMILES for 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide is CCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide?

The InChIKey is OBRKTOOAYFUUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O4S/c1-3-33-31(37)29(19-23-11-5-4-6-12-23)35(21-26-15-9-10-16-28(26)32)30(36)22-34(2)40(38,39)27-18-17-24-13-7-8-14-25(24)20-27/h4-18,20,29H,3,19,21-22H2,1-2H3,(H,33,37).

What are the key properties of 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide?

2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide has a molecular weight of 578.13 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 132631664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).