3-nitro-N-[[5-[4-[4-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C24H23F3N4O7S3 — CID 67403728

About 3-nitro-N-[[5-[4-[4-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

3-nitro-N-[[5-[4-[4-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 67403728) has the molecular formula C24H23F3N4O7S3 and a molecular weight of 632.66 g/mol. Its IUPAC name is 3-nitro-N-[[5-[4-[4-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-nitro-N-[[5-[4-[4-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
• PubChem CID: 67403728
• Molecular Formula: C24H23F3N4O7S3
• Molecular Weight: 632.66 g/mol
• Exact Mass: 632.07
• IUPAC Name: 3-nitro-N-[[5-[4-[4-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
• SMILES: O=C(NCc1ccc(S(=O)(=O)N2CCC(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)CC2)s1)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H23F3N4O7S3/c25-24(26,27)40(35,36)21-7-4-17(5-8-21)29-18-10-12-30(13-11-18)41(37,38)22-9-6-20(39-22)15-28-23(32)16-2-1-3-19(14-16)31(33)34/h1-9,14,18,29H,10-13,15H2,(H,28,32)
• InChIKey: JBUBPYZXKUZEKO-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 155.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.66
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[[5-[4-[4-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

The IUPAC name of 3-nitro-N-[[5-[4-[4-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 67403728) is 3-nitro-N-[[5-[4-[4-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

What is the SMILES notation for 3-nitro-N-[[5-[4-[4-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

The canonical SMILES for 3-nitro-N-[[5-[4-[4-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is O=C(NCc1ccc(S(=O)(=O)N2CCC(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)CC2)s1)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-nitro-N-[[5-[4-[4-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

The InChIKey is JBUBPYZXKUZEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O7S3/c25-24(26,27)40(35,36)21-7-4-17(5-8-21)29-18-10-12-30(13-11-18)41(37,38)22-9-6-20(39-22)15-28-23(32)16-2-1-3-19(14-16)31(33)34/h1-9,14,18,29H,10-13,15H2,(H,28,32).

What are the key properties of 3-nitro-N-[[5-[4-[4-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?

3-nitro-N-[[5-[4-[4-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 632.66 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-N-[[5-[4-[4-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 67403728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).