(2S)-2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

C32H31Cl2N3O4S — CID 100663380

About (2S)-2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide

(2S)-2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100663380) has the molecular formula C32H31Cl2N3O4S and a molecular weight of 624.59 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 100663380
• Molecular Formula: C32H31Cl2N3O4S
• Molecular Weight: 624.59 g/mol
• Exact Mass: 623.14
• IUPAC Name: (2S)-2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C32H31Cl2N3O4S/c1-23-16-18-26(19-17-23)42(40,41)37(28-15-9-14-27(33)31(28)34)22-30(38)36(21-25-12-7-4-8-13-25)29(32(39)35-2)20-24-10-5-3-6-11-24/h3-19,29H,20-22H2,1-2H3,(H,35,39)/t29-/m0/s1
• InChIKey: MKKGLOZDZPAMDB-LJAQVGFWSA-N
• XLogP: 5.88
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.59
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 100663380) is (2S)-2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

The InChIKey is MKKGLOZDZPAMDB-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H31Cl2N3O4S/c1-23-16-18-26(19-17-23)42(40,41)37(28-15-9-14-27(33)31(28)34)22-30(38)36(21-25-12-7-4-8-13-25)29(32(39)35-2)20-24-10-5-3-6-11-24/h3-19,29H,20-22H2,1-2H3,(H,35,39)/t29-/m0/s1.

What are the key properties of (2S)-2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide?

(2S)-2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 624.59 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[benzyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100663380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).