(2R)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C30H37FN4O5S — CID 125076185

About (2R)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 125076185) has the molecular formula C30H37FN4O5S and a molecular weight of 584.71 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 125076185
• Molecular Formula: C30H37FN4O5S
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.25
• IUPAC Name: (2R)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1
• InChI: InChI=1S/C30H37FN4O5S/c1-22(2)32-30(37)28(19-23-10-7-6-8-11-23)34(20-24-12-9-13-27(18-24)40-5)29(36)21-35(41(38,39)33(3)4)26-16-14-25(31)15-17-26/h6-18,22,28H,19-21H2,1-5H3,(H,32,37)/t28-/m1/s1
• InChIKey: XAJDEHDGIGVVMN-MUUNZHRXSA-N
• XLogP: 3.61
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 125076185) is (2R)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1cccc(CN(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1.

What is the InChIKey of (2R)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is XAJDEHDGIGVVMN-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H37FN4O5S/c1-22(2)32-30(37)28(19-23-10-7-6-8-11-23)34(20-24-12-9-13-27(18-24)40-5)29(36)21-35(41(38,39)33(3)4)26-16-14-25(31)15-17-26/h6-18,22,28H,19-21H2,1-5H3,(H,32,37)/t28-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

(2R)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 584.71 g/mol, XLogP of 3.61, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 125076185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).