N-[5-[3-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide

C28H36BrCl2N3O3S — CID 44533731

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

N-[5-[3-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 44533731) has the molecular formula C28H36BrCl2N3O3S and a molecular weight of 645.49 g/mol. Its IUPAC name is N-[5-[3-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[3-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
• PubChem CID: 44533731
• Molecular Formula: C28H36BrCl2N3O3S
• Molecular Weight: 645.49 g/mol
• Exact Mass: 643.10
• IUPAC Name: N-[5-[3-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
• SMILES: O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CCCNS(=O)(=O)c2ccc(Br)cc2)C1
• InChI: InChI=1S/C28H36BrCl2N3O3S/c29-24-10-12-25(13-11-24)38(36,37)33-17-4-6-23-7-5-19-34(21-23)18-3-1-2-16-32-28(35)15-9-22-8-14-26(30)27(31)20-22/h8-15,20,23,33H,1-7,16-19,21H2,(H,32,35)
• InChIKey: JTWIYPFIIKKSIS-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.49
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 N-[5-[3-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?

The IUPAC name of N-[5-[3-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 44533731) is N-[5-[3-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.

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

The canonical SMILES for N-[5-[3-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CCCNS(=O)(=O)c2ccc(Br)cc2)C1.

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

The InChIKey is JTWIYPFIIKKSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36BrCl2N3O3S/c29-24-10-12-25(13-11-24)38(36,37)33-17-4-6-23-7-5-19-34(21-23)18-3-1-2-16-32-28(35)15-9-22-8-14-26(30)27(31)20-22/h8-15,20,23,33H,1-7,16-19,21H2,(H,32,35).

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

N-[5-[3-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 645.49 g/mol, XLogP of 6.53, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[3-[(4-bromophenyl)sulfonylamino]propyl]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 44533731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).