[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)benzoate

C27H31F2N3O4S — CID 69321700

About [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)benzoate

[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)benzoate (PubChem CID 69321700) has the molecular formula C27H31F2N3O4S and a molecular weight of 531.63 g/mol. Its IUPAC name is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)benzoate.

Molecular Properties

• Compound Name: [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)benzoate
• PubChem CID: 69321700
• Molecular Formula: C27H31F2N3O4S
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.20
• IUPAC Name: [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)benzoate
• SMILES: CCc1cccc(CNCC(OC(=O)c2ccc(NS(C)(=O)=O)cc2)C(N)Cc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C27H31F2N3O4S/c1-3-18-5-4-6-19(11-18)16-31-17-26(25(30)14-20-12-22(28)15-23(29)13-20)36-27(33)21-7-9-24(10-8-21)32-37(2,34)35/h4-13,15,25-26,31-32H,3,14,16-17,30H2,1-2H3
• InChIKey: BBIGJEQSEJLGPO-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 110.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)benzoate?

The IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)benzoate (CID 69321700) is [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)benzoate.

What is the SMILES notation for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)benzoate?

The canonical SMILES for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)benzoate is CCc1cccc(CNCC(OC(=O)c2ccc(NS(C)(=O)=O)cc2)C(N)Cc2cc(F)cc(F)c2)c1.

What is the InChIKey of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)benzoate?

The InChIKey is BBIGJEQSEJLGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O4S/c1-3-18-5-4-6-19(11-18)16-31-17-26(25(30)14-20-12-22(28)15-23(29)13-20)36-27(33)21-7-9-24(10-8-21)32-37(2,34)35/h4-13,15,25-26,31-32H,3,14,16-17,30H2,1-2H3.

What are the key properties of [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)benzoate?

[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)benzoate has a molecular weight of 531.63 g/mol, XLogP of 3.78, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 4-(methanesulfonamido)benzoate is sourced from PubChem (CID 69321700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).