(2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide

C25H34ClN3O4S — CID 100675040

About (2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100675040) has the molecular formula C25H34ClN3O4S and a molecular weight of 508.08 g/mol. Its IUPAC name is (2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 100675040
• Molecular Formula: C25H34ClN3O4S
• Molecular Weight: 508.08 g/mol
• Exact Mass: 507.20
• IUPAC Name: (2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O
• InChI: InChI=1S/C25H34ClN3O4S/c1-17(2)21-12-8-10-14-23(21)29(34(6,32)33)16-24(30)28(19(5)25(31)27-18(3)4)15-20-11-7-9-13-22(20)26/h7-14,17-19H,15-16H2,1-6H3,(H,27,31)/t19-/m1/s1
• InChIKey: NECZJBAGBDSRSY-LJQANCHMSA-N
• XLogP: 4.17
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.08
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide (CID 100675040) is (2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O.

What is the InChIKey of (2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is NECZJBAGBDSRSY-LJQANCHMSA-N. The full InChI is InChI=1S/C25H34ClN3O4S/c1-17(2)21-12-8-10-14-23(21)29(34(6,32)33)16-24(30)28(19(5)25(31)27-18(3)4)15-20-11-7-9-13-22(20)26/h7-14,17-19H,15-16H2,1-6H3,(H,27,31)/t19-/m1/s1.

What are the key properties of (2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide?

(2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 508.08 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100675040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).