N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide

C33H37Cl2FN4O5S — CID 18539023

About N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide

N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 18539023) has the molecular formula C33H37Cl2FN4O5S and a molecular weight of 691.65 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide
• PubChem CID: 18539023
• Molecular Formula: C33H37Cl2FN4O5S
• Molecular Weight: 691.65 g/mol
• Exact Mass: 690.18
• IUPAC Name: N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide
• SMILES: O=C(C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)N(CCCN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C33H37Cl2FN4O5S/c34-31-10-9-28(23-32(31)35)39(16-2-15-37-17-11-25(12-18-37)21-24-5-7-27(36)8-6-24)33(41)26-13-19-38(20-14-26)46(44,45)30-4-1-3-29(22-30)40(42)43/h1,3-10,22-23,25-26H,2,11-21H2
• InChIKey: HPCOGLXDULTPTL-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 104.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.65
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide?

The IUPAC name of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide (CID 18539023) is N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide.

What is the SMILES notation for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide?

The canonical SMILES for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide is O=C(C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)N(CCCN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide?

The InChIKey is HPCOGLXDULTPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2FN4O5S/c34-31-10-9-28(23-32(31)35)39(16-2-15-37-17-11-25(12-18-37)21-24-5-7-27(36)8-6-24)33(41)26-13-19-38(20-14-26)46(44,45)30-4-1-3-29(22-30)40(42)43/h1,3-10,22-23,25-26H,2,11-21H2.

What are the key properties of N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide?

N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 691.65 g/mol, XLogP of 6.82, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 18539023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).