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

C33H43F2N5O7S2 — CID 23398872

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

1-N-[4-[benzenesulfonamido(methyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 23398872) has the molecular formula C33H43F2N5O7S2 and a molecular weight of 723.86 g/mol. Its IUPAC name is 1-N-[4-[benzenesulfonamido(methyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[benzenesulfonamido(methyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 23398872
• Molecular Formula: C33H43F2N5O7S2
• Molecular Weight: 723.86 g/mol
• Exact Mass: 723.26
• IUPAC Name: 1-N-[4-[benzenesulfonamido(methyl)amino]-1-(3,5-difluorophenyl)-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(C)NS(=O)(=O)c2ccccc2)cc(S(=O)(=O)N(C)C)c1
• InChI: InChI=1S/C33H43F2N5O7S2/c1-6-13-40(14-7-2)33(43)25-18-24(19-29(20-25)49(46,47)38(3)4)32(42)36-30(17-23-15-26(34)21-27(35)16-23)31(41)22-39(5)37-48(44,45)28-11-9-8-10-12-28/h8-12,15-16,18-21,30-31,37,41H,6-7,13-14,17,22H2,1-5H3,(H,36,42)
• InChIKey: XELREDHSVLQXMI-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 156.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.86
LogP ≤ 5	3.00
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-[4-[benzenesulfonamido(methyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[4-[benzenesulfonamido(methyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 23398872) is 1-N-[4-[benzenesulfonamido(methyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N-[4-[benzenesulfonamido(methyl)amino]-1-(3,5-difluorophenyl)-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(C)NS(=O)(=O)c2ccccc2)cc(S(=O)(=O)N(C)C)c1.

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

The InChIKey is XELREDHSVLQXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F2N5O7S2/c1-6-13-40(14-7-2)33(43)25-18-24(19-29(20-25)49(46,47)38(3)4)32(42)36-30(17-23-15-26(34)21-27(35)16-23)31(41)22-39(5)37-48(44,45)28-11-9-8-10-12-28/h8-12,15-16,18-21,30-31,37,41H,6-7,13-14,17,22H2,1-5H3,(H,36,42).

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

1-N-[4-[benzenesulfonamido(methyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 723.86 g/mol, XLogP of 3.00, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[benzenesulfonamido(methyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23398872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).