1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-4-carboxamide

C25H28Cl2N4O4S — CID 100800020

About 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-4-carboxamide

1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-4-carboxamide (PubChem CID 100800020) has the molecular formula C25H28Cl2N4O4S and a molecular weight of 551.50 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-4-carboxamide
• PubChem CID: 100800020
• Molecular Formula: C25H28Cl2N4O4S
• Molecular Weight: 551.50 g/mol
• Exact Mass: 550.12
• IUPAC Name: 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-4-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCNc3ccnc4cc(Cl)ccc34)CC2)cc1Cl
• InChI: InChI=1S/C25H28Cl2N4O4S/c1-35-24-6-4-19(16-21(24)27)36(33,34)31-13-8-17(9-14-31)25(32)30-11-2-10-28-22-7-12-29-23-15-18(26)3-5-20(22)23/h3-7,12,15-17H,2,8-11,13-14H2,1H3,(H,28,29)(H,30,32)
• InChIKey: YXVMZAVLVTVOQB-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.50
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-4-carboxamide?

The IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-4-carboxamide (CID 100800020) is 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-4-carboxamide?

The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-4-carboxamide is COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCNc3ccnc4cc(Cl)ccc34)CC2)cc1Cl.

What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-4-carboxamide?

The InChIKey is YXVMZAVLVTVOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4O4S/c1-35-24-6-4-19(16-21(24)27)36(33,34)31-13-8-17(9-14-31)25(32)30-11-2-10-28-22-7-12-29-23-15-18(26)3-5-20(22)23/h3-7,12,15-17H,2,8-11,13-14H2,1H3,(H,28,29)(H,30,32).

What are the key properties of 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-4-carboxamide?

1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-4-carboxamide has a molecular weight of 551.50 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methoxyphenyl)sulfonyl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 100800020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).