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

C26H32ClN5O4S — CID 91526724

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

N-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonyl-3-iminobutanamide (PubChem CID 91526724) has the molecular formula C26H32ClN5O4S and a molecular weight of 546.09 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-3-iminobutanamide.

Molecular Properties

• Compound Name: N-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonyl-3-iminobutanamide
• PubChem CID: 91526724
• Molecular Formula: C26H32ClN5O4S
• Molecular Weight: 546.09 g/mol
• Exact Mass: 545.19
• IUPAC Name: N-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonyl-3-iminobutanamide
• SMILES: [H]/N=C(\C)CC(=O)NS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H](C)N3CCCc4cc(Cl)ccc43)CC2)cc1
• InChI: InChI=1S/C26H32ClN5O4S/c1-18(28)16-25(33)29-37(35,36)23-8-6-22(7-9-23)30-12-14-31(15-13-30)26(34)19(2)32-11-3-4-20-17-21(27)5-10-24(20)32/h5-10,17,19,28H,3-4,11-16H2,1-2H3,(H,29,33)/b28-18+/t19-/m1/s1
• InChIKey: HOPVXFPSTWOQHR-AZFHEMCLSA-N
• XLogP: 3.06
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.09
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-3-iminobutanamide?

The IUPAC name of N-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonyl-3-iminobutanamide (CID 91526724) is N-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonyl-3-iminobutanamide.

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-3-iminobutanamide?

The canonical SMILES for N-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonyl-3-iminobutanamide is [H]/N=C(\C)CC(=O)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-3-iminobutanamide?

The InChIKey is HOPVXFPSTWOQHR-AZFHEMCLSA-N. The full InChI is InChI=1S/C26H32ClN5O4S/c1-18(28)16-25(33)29-37(35,36)23-8-6-22(7-9-23)30-12-14-31(15-13-30)26(34)19(2)32-11-3-4-20-17-21(27)5-10-24(20)32/h5-10,17,19,28H,3-4,11-16H2,1-2H3,(H,29,33)/b28-18+/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-3-iminobutanamide?

N-[4-[4-[(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonyl-3-iminobutanamide has a molecular weight of 546.09 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-3-iminobutanamide is sourced from PubChem (CID 91526724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).