2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide

C31H31N3O5S — CID 126128321

About 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide

2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 126128321) has the molecular formula C31H31N3O5S and a molecular weight of 557.67 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
• PubChem CID: 126128321
• Molecular Formula: C31H31N3O5S
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.20
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
• SMILES: COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H31N3O5S/c1-22-18-19-29(39-3)28(20-22)34(40(37,38)25-14-8-5-9-15-25)21-30(35)33-27-17-11-10-16-26(27)31(36)32-23(2)24-12-6-4-7-13-24/h4-20,23H,21H2,1-3H3,(H,32,36)(H,33,35)/t23-/m1/s1
• InChIKey: WKFNTCDUAJYIRM-HSZRJFAPSA-N
• XLogP: 5.33
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide (CID 126128321) is 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide is COc1ccc(C)cc1N(CC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide?

The InChIKey is WKFNTCDUAJYIRM-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H31N3O5S/c1-22-18-19-29(39-3)28(20-22)34(40(37,38)25-14-8-5-9-15-25)21-30(35)33-27-17-11-10-16-26(27)31(36)32-23(2)24-12-6-4-7-13-24/h4-20,23H,21H2,1-3H3,(H,32,36)(H,33,35)/t23-/m1/s1.

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide?

2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 557.67 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 126128321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).