5-(3-aminoprop-1-ynyl)-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide

C28H29Cl2N5O5S2 — CID 172726293

About 5-(3-aminoprop-1-ynyl)-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide

5-(3-aminoprop-1-ynyl)-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide (PubChem CID 172726293) has the molecular formula C28H29Cl2N5O5S2 and a molecular weight of 650.61 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide.

Molecular Properties

• Compound Name: 5-(3-aminoprop-1-ynyl)-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
• PubChem CID: 172726293
• Molecular Formula: C28H29Cl2N5O5S2
• Molecular Weight: 650.61 g/mol
• Exact Mass: 649.10
• IUPAC Name: 5-(3-aminoprop-1-ynyl)-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
• SMILES: CN(c1ccc(C#CCN)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)cc1)S(C)(=O)=O
• InChI: InChI=1S/C28H29Cl2N5O5S2/c1-33(41(2,37)38)27-10-5-20(4-3-11-31)16-26(27)28(36)32-23-6-8-25(9-7-23)42(39,40)35-14-12-34(13-15-35)24-18-21(29)17-22(30)19-24/h5-10,16-19H,11-15,31H2,1-2H3,(H,32,36)
• InChIKey: HERJHZBOXKXLOB-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 133.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.61
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide?

The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide (CID 172726293) is 5-(3-aminoprop-1-ynyl)-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide.

What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide?

The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide is CN(c1ccc(C#CCN)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)cc1)S(C)(=O)=O.

What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide?

The InChIKey is HERJHZBOXKXLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N5O5S2/c1-33(41(2,37)38)27-10-5-20(4-3-11-31)16-26(27)28(36)32-23-6-8-25(9-7-23)42(39,40)35-14-12-34(13-15-35)24-18-21(29)17-22(30)19-24/h5-10,16-19H,11-15,31H2,1-2H3,(H,32,36).

What are the key properties of 5-(3-aminoprop-1-ynyl)-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide?

5-(3-aminoprop-1-ynyl)-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide has a molecular weight of 650.61 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-aminoprop-1-ynyl)-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide is sourced from PubChem (CID 172726293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).