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

C35H47F2N5O7S2 — CID 23398884

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

1-N-[4-[benzenesulfonamido(propyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 23398884) has the molecular formula C35H47F2N5O7S2 and a molecular weight of 751.92 g/mol. Its IUPAC name is 1-N-[4-[benzenesulfonamido(propyl)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(propyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 23398884
• Molecular Formula: C35H47F2N5O7S2
• Molecular Weight: 751.92 g/mol
• Exact Mass: 751.29
• IUPAC Name: 1-N-[4-[benzenesulfonamido(propyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N(CCC)CCC)cc(S(=O)(=O)N(C)C)c1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H47F2N5O7S2/c1-6-14-41(15-7-2)35(45)27-20-26(21-31(22-27)51(48,49)40(4)5)34(44)38-32(19-25-17-28(36)23-29(37)18-25)33(43)24-42(16-8-3)39-50(46,47)30-12-10-9-11-13-30/h9-13,17-18,20-23,32-33,39,43H,6-8,14-16,19,24H2,1-5H3,(H,38,44)
• InChIKey: HWIOXCMBAFPDEI-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 156.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.92
LogP ≤ 5	3.78
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(propyl)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(propyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 23398884) is 1-N-[4-[benzenesulfonamido(propyl)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(propyl)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(propyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CC(O)C(Cc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N(CCC)CCC)cc(S(=O)(=O)N(C)C)c1)NS(=O)(=O)c1ccccc1.

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

The InChIKey is HWIOXCMBAFPDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F2N5O7S2/c1-6-14-41(15-7-2)35(45)27-20-26(21-31(22-27)51(48,49)40(4)5)34(44)38-32(19-25-17-28(36)23-29(37)18-25)33(43)24-42(16-8-3)39-50(46,47)30-12-10-9-11-13-30/h9-13,17-18,20-23,32-33,39,43H,6-8,14-16,19,24H2,1-5H3,(H,38,44).

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

1-N-[4-[benzenesulfonamido(propyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 751.92 g/mol, XLogP of 3.78, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[benzenesulfonamido(propyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-(dimethylsulfamoyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23398884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).