(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C₃₀H₃₆ClN₃O₅S — CID 125068572

About (2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 125068572) has the molecular formula C₃₀H₃₆ClN₃O₅S and a molecular weight of 586.15 g/mol. Its IUPAC name is (2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 125068572
• Molecular Formula: C₃₀H₃₆ClN₃O₅S
• Molecular Weight: 586.15 g/mol
• Exact Mass: 585.21
• IUPAC Name: (2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C30H36ClN3O5S/c1-21(2)18-32-30(36)23(4)33(19-24-8-6-22(3)7-9-24)29(35)20-34(26-12-10-25(31)11-13-26)40(37,38)28-16-14-27(39-5)15-17-28/h6-17,21,23H,18-20H2,1-5H3,(H,32,36)/t23-/m1/s1
• InChIKey: FSCCQYAQVGWSRT-HSZRJFAPSA-N
• XLogP: 5.04
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.15
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of (2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 125068572) is (2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for (2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for (2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)c2ccc(Cl)cc2)cc1.

What is the InChIKey of (2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is FSCCQYAQVGWSRT-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H36ClN3O5S/c1-21(2)18-32-30(36)23(4)33(19-24-8-6-22(3)7-9-24)29(35)20-34(26-12-10-25(31)11-13-26)40(37,38)28-16-14-27(39-5)15-17-28/h6-17,21,23H,18-20H2,1-5H3,(H,32,36)/t23-/m1/s1.

What are the key properties of (2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

(2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 586.15 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125068572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 125068572 — identifiers, structure, computed properties (public domain)

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