(2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

C24H32ClN3O4S — CID 125086842

About (2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

(2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (PubChem CID 125086842) has the molecular formula C24H32ClN3O4S and a molecular weight of 494.06 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
• PubChem CID: 125086842
• Molecular Formula: C24H32ClN3O4S
• Molecular Weight: 494.06 g/mol
• Exact Mass: 493.18
• IUPAC Name: (2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
• SMILES: Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl
• InChI: InChI=1S/C24H32ClN3O4S/c1-17-12-13-20(14-21(17)25)28(33(6,31)32)16-22(29)27(15-19-10-8-7-9-11-19)18(2)23(30)26-24(3,4)5/h7-14,18H,15-16H2,1-6H3,(H,26,30)/t18-/m1/s1
• InChIKey: JKSKPENNCIZNPU-GOSISDBHSA-N
• XLogP: 3.75
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.06
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?

The IUPAC name of (2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (CID 125086842) is (2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.

What is the SMILES notation for (2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?

The canonical SMILES for (2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is Cc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl.

What is the InChIKey of (2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?

The InChIKey is JKSKPENNCIZNPU-GOSISDBHSA-N. The full InChI is InChI=1S/C24H32ClN3O4S/c1-17-12-13-20(14-21(17)25)28(33(6,31)32)16-22(29)27(15-19-10-8-7-9-11-19)18(2)23(30)26-24(3,4)5/h7-14,18H,15-16H2,1-6H3,(H,26,30)/t18-/m1/s1.

What are the key properties of (2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide?

(2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 494.06 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 125086842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).