4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridin-2-ylbenzenesulfonamide

C27H30FN5O3S — CID 58215187

IUPAC4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridin-2-ylbenzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccccn3)cc2)CC1)N1CCCc2cc(F)ccc21
InChIInChI=1S/C27H30FN5O3S/c1-20(33-14-4-5-21-19-22(28)7-12-25(21)33)27(34)32-17-15-31(16-18-32)23-8-10-24(11-9-23)37(35,36)30-26-6-2-3-13-29-26/h2-3,6-13,19-20H,4-5,14-18H2,1H3,(H,29,30)/t20-/m0/s1
InChIKeyXRZZQCSSGLCMEK-FQEVSTJZSA-N
MW523.63 g/mol
LogP3.51
Rot. Bonds6

About 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridin-2-ylbenzenesulfonamide

4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridin-2-ylbenzenesulfonamide (PubChem CID 58215187) has the molecular formula C27H30FN5O3S and a molecular weight of 523.63 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridin-2-ylbenzenesulfonamide
PubChem CID58215187
Molecular FormulaC27H30FN5O3S
Molecular Weight523.63 g/mol
Exact Mass523.21
IUPAC Name4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridin-2-ylbenzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccccn3)cc2)CC1)N1CCCc2cc(F)ccc21
InChIInChI=1S/C27H30FN5O3S/c1-20(33-14-4-5-21-19-22(28)7-12-25(21)33)27(34)32-17-15-31(16-18-32)23-8-10-24(11-9-23)37(35,36)30-26-6-2-3-13-29-26/h2-3,6-13,19-20H,4-5,14-18H2,1H3,(H,29,30)/t20-/m0/s1
InChIKeyXRZZQCSSGLCMEK-FQEVSTJZSA-N
XLogP3.51
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridin-2-ylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridin-2-ylbenzenesulfonamide (CID 58215187) is 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridin-2-ylbenzenesulfonamide is C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccccn3)cc2)CC1)N1CCCc2cc(F)ccc21.
What is the InChIKey of 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridin-2-ylbenzenesulfonamide?
The InChIKey is XRZZQCSSGLCMEK-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H30FN5O3S/c1-20(33-14-4-5-21-19-22(28)7-12-25(21)33)27(34)32-17-15-31(16-18-32)23-8-10-24(11-9-23)37(35,36)30-26-6-2-3-13-29-26/h2-3,6-13,19-20H,4-5,14-18H2,1H3,(H,29,30)/t20-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridin-2-ylbenzenesulfonamide?
4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridin-2-ylbenzenesulfonamide has a molecular weight of 523.63 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 58215187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).