N'-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonyl-4-iminobut-2-enimidamide

C26H31ClN6O3S — CID 123385858

About N'-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonyl-4-iminobut-2-enimidamide

N'-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonyl-4-iminobut-2-enimidamide (PubChem CID 123385858) has the molecular formula C26H31ClN6O3S and a molecular weight of 543.09 g/mol. Its IUPAC name is N'-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonyl-4-iminobut-2-enimidamide.

Molecular Properties

• Compound Name: N'-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonyl-4-iminobut-2-enimidamide
• PubChem CID: 123385858
• Molecular Formula: C26H31ClN6O3S
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.19
• IUPAC Name: N'-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonyl-4-iminobut-2-enimidamide
• SMILES: [H]/N=C/C=CC(N)=NS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H](C)N3CCCc4cc(Cl)ccc43)CC2)cc1
• InChI: InChI=1S/C26H31ClN6O3S/c1-19(33-13-3-4-20-18-21(27)6-11-24(20)33)26(34)32-16-14-31(15-17-32)22-7-9-23(10-8-22)37(35,36)30-25(29)5-2-12-28/h2,5-12,18-19,28H,3-4,13-17H2,1H3,(H2,29,30)/b5-2?,28-12+/t19-/m1/s1
• InChIKey: OSDXKQDSXSYQAY-WYPNZRKFSA-N
• XLogP: 3.08
• TPSA: 123.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonyl-4-iminobut-2-enimidamide?

The IUPAC name of N'-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonyl-4-iminobut-2-enimidamide (CID 123385858) is N'-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonyl-4-iminobut-2-enimidamide.

What is the SMILES notation for N'-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonyl-4-iminobut-2-enimidamide?

The canonical SMILES for N'-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonyl-4-iminobut-2-enimidamide is [H]/N=C/C=CC(N)=NS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H](C)N3CCCc4cc(Cl)ccc43)CC2)cc1.

What is the InChIKey of N'-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonyl-4-iminobut-2-enimidamide?

The InChIKey is OSDXKQDSXSYQAY-WYPNZRKFSA-N. The full InChI is InChI=1S/C26H31ClN6O3S/c1-19(33-13-3-4-20-18-21(27)6-11-24(20)33)26(34)32-16-14-31(15-17-32)22-7-9-23(10-8-22)37(35,36)30-25(29)5-2-12-28/h2,5-12,18-19,28H,3-4,13-17H2,1H3,(H2,29,30)/b5-2?,28-12+/t19-/m1/s1.

What are the key properties of N'-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonyl-4-iminobut-2-enimidamide?

N'-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonyl-4-iminobut-2-enimidamide has a molecular weight of 543.09 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonyl-4-iminobut-2-enimidamide is sourced from PubChem (CID 123385858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).