(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

C30H34Cl2FN3O6S — CID 125071205

About (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 125071205) has the molecular formula C30H34Cl2FN3O6S and a molecular weight of 654.59 g/mol. Its IUPAC name is (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 125071205
• Molecular Formula: C30H34Cl2FN3O6S
• Molecular Weight: 654.59 g/mol
• Exact Mass: 653.15
• IUPAC Name: (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)c2ccc(F)cc2)cc1OC
• InChI: InChI=1S/C30H34Cl2FN3O6S/c1-19(2)16-34-30(38)20(3)35(17-21-6-7-22(31)14-26(21)32)29(37)18-36(24-10-8-23(33)9-11-24)43(39,40)25-12-13-27(41-4)28(15-25)42-5/h6-15,19-20H,16-18H2,1-5H3,(H,34,38)/t20-/m1/s1
• InChIKey: KTWFNZQCBWYMSC-HXUWFJFHSA-N
• XLogP: 5.53
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.59
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 125071205) is (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NCC(C)C)c2ccc(F)cc2)cc1OC.

What is the InChIKey of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is KTWFNZQCBWYMSC-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H34Cl2FN3O6S/c1-19(2)16-34-30(38)20(3)35(17-21-6-7-22(31)14-26(21)32)29(37)18-36(24-10-8-23(33)9-11-24)43(39,40)25-12-13-27(41-4)28(15-25)42-5/h6-15,19-20H,16-18H2,1-5H3,(H,34,38)/t20-/m1/s1.

What are the key properties of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?

(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 654.59 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125071205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).