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

C33H38F2N4O5S — CID 23398873

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

1-N-[4-[benzenesulfonamido(methyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 23398873) has the molecular formula C33H38F2N4O5S and a molecular weight of 640.75 g/mol. Its IUPAC name is 1-N-[4-[benzenesulfonamido(methyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-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-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 23398873
• Molecular Formula: C33H38F2N4O5S
• Molecular Weight: 640.75 g/mol
• Exact Mass: 640.25
• IUPAC Name: 1-N-[4-[benzenesulfonamido(methyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: C#Cc1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(C)NS(=O)(=O)c2ccccc2)cc(C(=O)N(CCC)CCC)c1
• InChI: InChI=1S/C33H38F2N4O5S/c1-5-13-39(14-6-2)33(42)26-16-23(7-3)15-25(20-26)32(41)36-30(19-24-17-27(34)21-28(35)18-24)31(40)22-38(4)37-45(43,44)29-11-9-8-10-12-29/h3,8-12,15-18,20-21,30-31,37,40H,5-6,13-14,19,22H2,1-2,4H3,(H,36,41)
• InChIKey: RICNZRDUXQNFCA-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.75
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_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-ethynyl-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-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 23398873) is 1-N-[4-[benzenesulfonamido(methyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-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-ethynyl-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-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is C#Cc1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CN(C)NS(=O)(=O)c2ccccc2)cc(C(=O)N(CCC)CCC)c1.

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

The InChIKey is RICNZRDUXQNFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N4O5S/c1-5-13-39(14-6-2)33(42)26-16-23(7-3)15-25(20-26)32(41)36-30(19-24-17-27(34)21-28(35)18-24)31(40)22-38(4)37-45(43,44)29-11-9-8-10-12-29/h3,8-12,15-18,20-21,30-31,37,40H,5-6,13-14,19,22H2,1-2,4H3,(H,36,41).

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

1-N-[4-[benzenesulfonamido(methyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 640.75 g/mol, XLogP of 3.74, 15 rotatable bonds, 3 hydrogen bond donors, and 6 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-ethynyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23398873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).