3-(3,4-dichlorophenyl)-N-[5-[3-[3-(quinolin-8-ylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide

C31H38Cl2N4O3S — CID 44533733

About 3-(3,4-dichlorophenyl)-N-[5-[3-[3-(quinolin-8-ylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide

3-(3,4-dichlorophenyl)-N-[5-[3-[3-(quinolin-8-ylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533733) has the molecular formula C31H38Cl2N4O3S and a molecular weight of 617.64 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[5-[3-[3-(quinolin-8-ylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3,4-dichlorophenyl)-N-[5-[3-[3-(quinolin-8-ylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide
• PubChem CID: 44533733
• Molecular Formula: C31H38Cl2N4O3S
• Molecular Weight: 617.64 g/mol
• Exact Mass: 616.20
• IUPAC Name: 3-(3,4-dichlorophenyl)-N-[5-[3-[3-(quinolin-8-ylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CCCNS(=O)(=O)c2cccc3cccnc23)C1
• InChI: InChI=1S/C31H38Cl2N4O3S/c32-27-15-13-24(22-28(27)33)14-16-30(38)34-17-2-1-3-20-37-21-7-9-25(23-37)8-5-19-36-41(39,40)29-12-4-10-26-11-6-18-35-31(26)29/h4,6,10-16,18,22,25,36H,1-3,5,7-9,17,19-21,23H2,(H,34,38)
• InChIKey: LCLZHEAWGYJZLV-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.64
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-[5-[3-[3-(quinolin-8-ylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide?

The IUPAC name of 3-(3,4-dichlorophenyl)-N-[5-[3-[3-(quinolin-8-ylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide (CID 44533733) is 3-(3,4-dichlorophenyl)-N-[5-[3-[3-(quinolin-8-ylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide.

What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-[5-[3-[3-(quinolin-8-ylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide?

The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[5-[3-[3-(quinolin-8-ylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide is O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CCCNS(=O)(=O)c2cccc3cccnc23)C1.

What is the InChIKey of 3-(3,4-dichlorophenyl)-N-[5-[3-[3-(quinolin-8-ylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide?

The InChIKey is LCLZHEAWGYJZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2N4O3S/c32-27-15-13-24(22-28(27)33)14-16-30(38)34-17-2-1-3-20-37-21-7-9-25(23-37)8-5-19-36-41(39,40)29-12-4-10-26-11-6-18-35-31(26)29/h4,6,10-16,18,22,25,36H,1-3,5,7-9,17,19-21,23H2,(H,34,38).

What are the key properties of 3-(3,4-dichlorophenyl)-N-[5-[3-[3-(quinolin-8-ylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide?

3-(3,4-dichlorophenyl)-N-[5-[3-[3-(quinolin-8-ylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 617.64 g/mol, XLogP of 6.31, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dichlorophenyl)-N-[5-[3-[3-(quinolin-8-ylsulfonylamino)propyl]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).