N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(propyl)sulfamoyl]benzamide

C30H37F2N3O4S — CID 21085093

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

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(propyl)sulfamoyl]benzamide (PubChem CID 21085093) has the molecular formula C30H37F2N3O4S and a molecular weight of 573.71 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(propyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(propyl)sulfamoyl]benzamide
• PubChem CID: 21085093
• Molecular Formula: C30H37F2N3O4S
• Molecular Weight: 573.71 g/mol
• Exact Mass: 573.25
• IUPAC Name: N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(propyl)sulfamoyl]benzamide
• SMILES: CCCN(C)S(=O)(=O)c1ccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc2cccc(CC)c2)cc1
• InChI: InChI=1S/C30H37F2N3O4S/c1-4-13-35(3)40(38,39)27-11-9-24(10-12-27)30(37)34-28(17-23-15-25(31)18-26(32)16-23)29(36)20-33-19-22-8-6-7-21(5-2)14-22/h6-12,14-16,18,28-29,33,36H,4-5,13,17,19-20H2,1-3H3,(H,34,37)
• InChIKey: YSZJQSYXTZGMDD-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.71
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(propyl)sulfamoyl]benzamide (CID 21085093) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(propyl)sulfamoyl]benzamide.

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

The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(propyl)sulfamoyl]benzamide is CCCN(C)S(=O)(=O)c1ccc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc2cccc(CC)c2)cc1.

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

The InChIKey is YSZJQSYXTZGMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N3O4S/c1-4-13-35(3)40(38,39)27-11-9-24(10-12-27)30(37)34-28(17-23-15-25(31)18-26(32)16-23)29(36)20-33-19-22-8-6-7-21(5-2)14-22/h6-12,14-16,18,28-29,33,36H,4-5,13,17,19-20H2,1-3H3,(H,34,37).

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

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(propyl)sulfamoyl]benzamide has a molecular weight of 573.71 g/mol, XLogP of 4.05, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(propyl)sulfamoyl]benzamide is sourced from PubChem (CID 21085093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).