1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C32H49F2N5O7S2 — CID 23398634

About 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 23398634) has the molecular formula C32H49F2N5O7S2 and a molecular weight of 717.90 g/mol. Its IUPAC name is 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 23398634
• Molecular Formula: C32H49F2N5O7S2
• Molecular Weight: 717.90 g/mol
• Exact Mass: 717.30
• IUPAC Name: 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(CC)NS(=O)(=O)CC(C)C)cc(S(=O)(=O)N(C)C)c1
• InChI: InChI=1S/C32H49F2N5O7S2/c1-8-11-38(12-9-2)32(42)25-16-24(17-28(18-25)48(45,46)37(6)7)31(41)35-29(15-23-13-26(33)19-27(34)14-23)30(40)20-39(10-3)36-47(43,44)21-22(4)5/h13-14,16-19,22,29-30,36,40H,8-12,15,20-21H2,1-7H3,(H,35,41)
• InChIKey: JKWRGUGAXUOKAC-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 156.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.90
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 23398634) is 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(CC)NS(=O)(=O)CC(C)C)cc(S(=O)(=O)N(C)C)c1.

What is the InChIKey of 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is JKWRGUGAXUOKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49F2N5O7S2/c1-8-11-38(12-9-2)32(42)25-16-24(17-28(18-25)48(45,46)37(6)7)31(41)35-29(15-23-13-26(33)19-27(34)14-23)30(40)20-39(10-3)36-47(43,44)21-22(4)5/h13-14,16-19,22,29-30,36,40H,8-12,15,20-21H2,1-7H3,(H,35,41).

What are the key properties of 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 717.90 g/mol, XLogP of 2.99, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[1-(3,5-difluorophenyl)-4-[ethyl-(2-methylpropylsulfonylamino)amino]-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23398634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).