3-nitro-N-[[5-[1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-enylsulfonyl]thiophen-2-yl]methyl]benzamide

C28H31N3O5S2 — CID 174413899

About 3-nitro-N-[[5-[1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-enylsulfonyl]thiophen-2-yl]methyl]benzamide

3-nitro-N-[[5-[1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-enylsulfonyl]thiophen-2-yl]methyl]benzamide (PubChem CID 174413899) has the molecular formula C28H31N3O5S2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 3-nitro-N-[[5-[1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-enylsulfonyl]thiophen-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-nitro-N-[[5-[1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-enylsulfonyl]thiophen-2-yl]methyl]benzamide
• PubChem CID: 174413899
• Molecular Formula: C28H31N3O5S2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.17
• IUPAC Name: 3-nitro-N-[[5-[1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-enylsulfonyl]thiophen-2-yl]methyl]benzamide
• SMILES: C=CC(N1CCC(CCc2ccccc2)CC1)S(=O)(=O)c1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2)s1
• InChI: InChI=1S/C28H31N3O5S2/c1-2-26(30-17-15-22(16-18-30)12-11-21-7-4-3-5-8-21)38(35,36)27-14-13-25(37-27)20-29-28(32)23-9-6-10-24(19-23)31(33)34/h2-10,13-14,19,22,26H,1,11-12,15-18,20H2,(H,29,32)
• InChIKey: ZZKVYSFNPSVHMK-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-enylsulfonyl]thiophen-2-yl]methyl]benzamide?

The IUPAC name of 3-nitro-N-[[5-[1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-enylsulfonyl]thiophen-2-yl]methyl]benzamide (CID 174413899) is 3-nitro-N-[[5-[1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-enylsulfonyl]thiophen-2-yl]methyl]benzamide.

What is the SMILES notation for 3-nitro-N-[[5-[1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-enylsulfonyl]thiophen-2-yl]methyl]benzamide?

The canonical SMILES for 3-nitro-N-[[5-[1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-enylsulfonyl]thiophen-2-yl]methyl]benzamide is C=CC(N1CCC(CCc2ccccc2)CC1)S(=O)(=O)c1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2)s1.

What is the InChIKey of 3-nitro-N-[[5-[1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-enylsulfonyl]thiophen-2-yl]methyl]benzamide?

The InChIKey is ZZKVYSFNPSVHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S2/c1-2-26(30-17-15-22(16-18-30)12-11-21-7-4-3-5-8-21)38(35,36)27-14-13-25(37-27)20-29-28(32)23-9-6-10-24(19-23)31(33)34/h2-10,13-14,19,22,26H,1,11-12,15-18,20H2,(H,29,32).

What are the key properties of 3-nitro-N-[[5-[1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-enylsulfonyl]thiophen-2-yl]methyl]benzamide?

3-nitro-N-[[5-[1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-enylsulfonyl]thiophen-2-yl]methyl]benzamide has a molecular weight of 553.71 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-N-[[5-[1-[4-(2-phenylethyl)piperidin-1-yl]prop-2-enylsulfonyl]thiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 174413899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).