N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide

C27H35Cl2N3O4S — CID 132630052

About N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide

N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide (PubChem CID 132630052) has the molecular formula C27H35Cl2N3O4S and a molecular weight of 568.57 g/mol. Its IUPAC name is N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide
• PubChem CID: 132630052
• Molecular Formula: C27H35Cl2N3O4S
• Molecular Weight: 568.57 g/mol
• Exact Mass: 567.17
• IUPAC Name: N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide
• SMILES: CC(C)c1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(C)C(=O)NC1CCCC1)S(C)(=O)=O
• InChI: InChI=1S/C27H35Cl2N3O4S/c1-18(2)21-12-7-8-15-25(21)32(37(4,35)36)17-26(33)31(16-22-23(28)13-9-14-24(22)29)19(3)27(34)30-20-10-5-6-11-20/h7-9,12-15,18-20H,5-6,10-11,16-17H2,1-4H3,(H,30,34)
• InChIKey: OBVSIPBESHGUSP-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide?

The IUPAC name of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide (CID 132630052) is N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide.

What is the SMILES notation for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide?

The canonical SMILES for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide is CC(C)c1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(C)C(=O)NC1CCCC1)S(C)(=O)=O.

What is the InChIKey of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide?

The InChIKey is OBVSIPBESHGUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N3O4S/c1-18(2)21-12-7-8-15-25(21)32(37(4,35)36)17-26(33)31(16-22-23(28)13-9-14-24(22)29)19(3)27(34)30-20-10-5-6-11-20/h7-9,12-15,18-20H,5-6,10-11,16-17H2,1-4H3,(H,30,34).

What are the key properties of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide?

N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide has a molecular weight of 568.57 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132630052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).