N-[3-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]propyl]-4-methoxybenzenesulfonamide

C25H34ClN3O5S — CID 162649188

About N-[3-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]propyl]-4-methoxybenzenesulfonamide

N-[3-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]propyl]-4-methoxybenzenesulfonamide (PubChem CID 162649188) has the molecular formula C25H34ClN3O5S and a molecular weight of 524.08 g/mol. Its IUPAC name is N-[3-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]propyl]-4-methoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]propyl]-4-methoxybenzenesulfonamide
• PubChem CID: 162649188
• Molecular Formula: C25H34ClN3O5S
• Molecular Weight: 524.08 g/mol
• Exact Mass: 523.19
• IUPAC Name: N-[3-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]propyl]-4-methoxybenzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)NCCCN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1
• InChI: InChI=1S/C25H34ClN3O5S/c1-33-19-5-7-20(8-6-19)35(31,32)28-12-3-13-29-14-10-18(11-15-29)4-9-24(30)21-16-22(26)23(27)17-25(21)34-2/h5-8,16-18,28H,3-4,9-15,27H2,1-2H3
• InChIKey: XYUNOSQVXMZGGS-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.08
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]propyl]-4-methoxybenzenesulfonamide?

The IUPAC name of N-[3-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]propyl]-4-methoxybenzenesulfonamide (CID 162649188) is N-[3-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]propyl]-4-methoxybenzenesulfonamide.

What is the SMILES notation for N-[3-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]propyl]-4-methoxybenzenesulfonamide?

The canonical SMILES for N-[3-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]propyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)cc1.

What is the InChIKey of N-[3-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]propyl]-4-methoxybenzenesulfonamide?

The InChIKey is XYUNOSQVXMZGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O5S/c1-33-19-5-7-20(8-6-19)35(31,32)28-12-3-13-29-14-10-18(11-15-29)4-9-24(30)21-16-22(26)23(27)17-25(21)34-2/h5-8,16-18,28H,3-4,9-15,27H2,1-2H3.

What are the key properties of N-[3-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]propyl]-4-methoxybenzenesulfonamide?

N-[3-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]propyl]-4-methoxybenzenesulfonamide has a molecular weight of 524.08 g/mol, XLogP of 3.98, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[3-(4-amino-5-chloro-2-methoxyphenyl)-3-oxopropyl]piperidin-1-yl]propyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 162649188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).