2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide

C26H29Cl2N3O4S — CID 132687923

About 2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide

2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132687923) has the molecular formula C26H29Cl2N3O4S and a molecular weight of 550.51 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 132687923
• Molecular Formula: C26H29Cl2N3O4S
• Molecular Weight: 550.51 g/mol
• Exact Mass: 549.13
• IUPAC Name: 2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C26H29Cl2N3O4S/c1-17(2)29-26(33)18(3)31(15-19-9-12-23(27)24(28)13-19)25(32)16-30(4)36(34,35)22-11-10-20-7-5-6-8-21(20)14-22/h5-14,17-18H,15-16H2,1-4H3,(H,29,33)
• InChIKey: RKUBNHZHMZINHS-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	4.71
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-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide (CID 132687923) is 2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is RKUBNHZHMZINHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N3O4S/c1-17(2)29-26(33)18(3)31(15-19-9-12-23(27)24(28)13-19)25(32)16-30(4)36(34,35)22-11-10-20-7-5-6-8-21(20)14-22/h5-14,17-18H,15-16H2,1-4H3,(H,29,33).

What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide?

2-[(3,4-dichlorophenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 550.51 g/mol, XLogP of 4.71, 9 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-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132687923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).