1-(4-bromophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide

C23H24BrClN4O3S — CID 100799006

About 1-(4-bromophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide

1-(4-bromophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide (PubChem CID 100799006) has the molecular formula C23H24BrClN4O3S and a molecular weight of 551.89 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide
• PubChem CID: 100799006
• Molecular Formula: C23H24BrClN4O3S
• Molecular Weight: 551.89 g/mol
• Exact Mass: 550.04
• IUPAC Name: 1-(4-bromophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide
• SMILES: O=C(NCCNc1ccnc2cc(Cl)ccc12)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
• InChI: InChI=1S/C23H24BrClN4O3S/c24-17-1-4-19(5-2-17)33(31,32)29-13-8-16(9-14-29)23(30)28-12-11-27-21-7-10-26-22-15-18(25)3-6-20(21)22/h1-7,10,15-16H,8-9,11-14H2,(H,26,27)(H,28,30)
• InChIKey: CVPWIMVLUWMCRZ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.89
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-(4-bromophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide (CID 100799006) is 1-(4-bromophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-(4-bromophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide is O=C(NCCNc1ccnc2cc(Cl)ccc12)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.

What is the InChIKey of 1-(4-bromophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide?

The InChIKey is CVPWIMVLUWMCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClN4O3S/c24-17-1-4-19(5-2-17)33(31,32)29-13-8-16(9-14-29)23(30)28-12-11-27-21-7-10-26-22-15-18(25)3-6-20(21)22/h1-7,10,15-16H,8-9,11-14H2,(H,26,27)(H,28,30).

What are the key properties of 1-(4-bromophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide?

1-(4-bromophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide has a molecular weight of 551.89 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)sulfonyl-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 100799006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).