N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide

C32H41F2N3O3S — CID 142242789

About N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide

N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide (PubChem CID 142242789) has the molecular formula C32H41F2N3O3S and a molecular weight of 585.76 g/mol. Its IUPAC name is N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide
• PubChem CID: 142242789
• Molecular Formula: C32H41F2N3O3S
• Molecular Weight: 585.76 g/mol
• Exact Mass: 585.28
• IUPAC Name: N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide
• SMILES: CCc1cccc(CNCC[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc(S(=O)(=O)N(C)CCC(C)C)cc2)c1
• InChI: InChI=1S/C32H41F2N3O3S/c1-5-24-7-6-8-25(17-24)22-35-15-13-30(20-26-18-28(33)21-29(34)19-26)36-32(38)27-9-11-31(12-10-27)41(39,40)37(4)16-14-23(2)3/h6-12,17-19,21,23,30,35H,5,13-16,20,22H2,1-4H3,(H,36,38)/t30-/m1/s1
• InChIKey: AEMBAPJCEHVBNU-SSEXGKCCSA-N
• XLogP: 5.71
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.76
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide?

The IUPAC name of N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide (CID 142242789) is N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide.

What is the SMILES notation for N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide?

The canonical SMILES for N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide is CCc1cccc(CNCC[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2ccc(S(=O)(=O)N(C)CCC(C)C)cc2)c1.

What is the InChIKey of N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide?

The InChIKey is AEMBAPJCEHVBNU-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H41F2N3O3S/c1-5-24-7-6-8-25(17-24)22-35-15-13-30(20-26-18-28(33)21-29(34)19-26)36-32(38)27-9-11-31(12-10-27)41(39,40)37(4)16-14-23(2)3/h6-12,17-19,21,23,30,35H,5,13-16,20,22H2,1-4H3,(H,36,38)/t30-/m1/s1.

What are the key properties of N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide?

N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide has a molecular weight of 585.76 g/mol, XLogP of 5.71, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide is sourced from PubChem (CID 142242789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).