4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-fluoropyridazin-3-yl)benzenesulfonamide

C26H28ClFN6O3S — CID 58215425

IUPAC4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-fluoropyridazin-3-yl)benzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccc(F)nn3)cc2)CC1)N1CCCc2cc(Cl)ccc21
InChIInChI=1S/C26H28ClFN6O3S/c1-18(34-12-2-3-19-17-20(27)4-9-23(19)34)26(35)33-15-13-32(14-16-33)21-5-7-22(8-6-21)38(36,37)31-25-11-10-24(28)29-30-25/h4-11,17-18H,2-3,12-16H2,1H3,(H,30,31)/t18-/m0/s1
InChIKeyRMTAYPXCOVTKHJ-SFHVURJKSA-N
MW559.07 g/mol
LogP3.56
Rot. Bonds6

About 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-fluoropyridazin-3-yl)benzenesulfonamide

4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-fluoropyridazin-3-yl)benzenesulfonamide (PubChem CID 58215425) has the molecular formula C26H28ClFN6O3S and a molecular weight of 559.07 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-fluoropyridazin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-fluoropyridazin-3-yl)benzenesulfonamide
PubChem CID58215425
Molecular FormulaC26H28ClFN6O3S
Molecular Weight559.07 g/mol
Exact Mass558.16
IUPAC Name4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-fluoropyridazin-3-yl)benzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccc(F)nn3)cc2)CC1)N1CCCc2cc(Cl)ccc21
InChIInChI=1S/C26H28ClFN6O3S/c1-18(34-12-2-3-19-17-20(27)4-9-23(19)34)26(35)33-15-13-32(14-16-33)21-5-7-22(8-6-21)38(36,37)31-25-11-10-24(28)29-30-25/h4-11,17-18H,2-3,12-16H2,1H3,(H,30,31)/t18-/m0/s1
InChIKeyRMTAYPXCOVTKHJ-SFHVURJKSA-N
XLogP3.56
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.07
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-fluoropyridazin-3-yl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-fluoropyridazin-3-yl)benzenesulfonamide?
The IUPAC name of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-fluoropyridazin-3-yl)benzenesulfonamide (CID 58215425) is 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-fluoropyridazin-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-fluoropyridazin-3-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-fluoropyridazin-3-yl)benzenesulfonamide is C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccc(F)nn3)cc2)CC1)N1CCCc2cc(Cl)ccc21.
What is the InChIKey of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-fluoropyridazin-3-yl)benzenesulfonamide?
The InChIKey is RMTAYPXCOVTKHJ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28ClFN6O3S/c1-18(34-12-2-3-19-17-20(27)4-9-23(19)34)26(35)33-15-13-32(14-16-33)21-5-7-22(8-6-21)38(36,37)31-25-11-10-24(28)29-30-25/h4-11,17-18H,2-3,12-16H2,1H3,(H,30,31)/t18-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-fluoropyridazin-3-yl)benzenesulfonamide?
4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-fluoropyridazin-3-yl)benzenesulfonamide has a molecular weight of 559.07 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(6-fluoropyridazin-3-yl)benzenesulfonamide is sourced from PubChem (CID 58215425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).