2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide

C27H32ClN3O4S — CID 133205081

About 2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide

2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 133205081) has the molecular formula C27H32ClN3O4S and a molecular weight of 530.09 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 133205081
• Molecular Formula: C27H32ClN3O4S
• Molecular Weight: 530.09 g/mol
• Exact Mass: 529.18
• IUPAC Name: 2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: CC(C)CNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C27H32ClN3O4S/c1-19(2)16-29-27(33)20(3)31(17-21-8-7-11-24(28)14-21)26(32)18-30(4)36(34,35)25-13-12-22-9-5-6-10-23(22)15-25/h5-15,19-20H,16-18H2,1-4H3,(H,29,33)
• InChIKey: GOLBCCSWVVLZRD-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.09
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide (CID 133205081) is 2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide.

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

The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1.

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

The InChIKey is GOLBCCSWVVLZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O4S/c1-19(2)16-29-27(33)20(3)31(17-21-8-7-11-24(28)14-21)26(32)18-30(4)36(34,35)25-13-12-22-9-5-6-10-23(22)15-25/h5-15,19-20H,16-18H2,1-4H3,(H,29,33).

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

2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 530.09 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 133205081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).