N-[2-chloro-5-[3-cyano-4-[[(1S)-1-phenylethyl]amino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide

C24H20ClN5O2S — CID 164809103

IUPACN-[2-chloro-5-[3-cyano-4-[[(1S)-1-phenylethyl]amino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide
SMILESC[C@H](Nc1c(C#N)cnc2ccc(-c3cnc(Cl)c(NS(C)(=O)=O)c3)cc12)c1ccccc1
InChIInChI=1S/C24H20ClN5O2S/c1-15(16-6-4-3-5-7-16)29-23-19(12-26)14-27-21-9-8-17(10-20(21)23)18-11-22(24(25)28-13-18)30-33(2,31)32/h3-11,13-15,30H,1-2H3,(H,27,29)/t15-/m0/s1
InChIKeyRQUAEMCWWIFVCJ-HNNXBMFYSA-N
MW477.98 g/mol
LogP5.37
Rot. Bonds6

About N-[2-chloro-5-[3-cyano-4-[[(1S)-1-phenylethyl]amino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide

N-[2-chloro-5-[3-cyano-4-[[(1S)-1-phenylethyl]amino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 164809103) has the molecular formula C24H20ClN5O2S and a molecular weight of 477.98 g/mol. Its IUPAC name is N-[2-chloro-5-[3-cyano-4-[[(1S)-1-phenylethyl]amino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[3-cyano-4-[[(1S)-1-phenylethyl]amino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide
PubChem CID164809103
Molecular FormulaC24H20ClN5O2S
Molecular Weight477.98 g/mol
Exact Mass477.10
IUPAC NameN-[2-chloro-5-[3-cyano-4-[[(1S)-1-phenylethyl]amino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide
SMILESC[C@H](Nc1c(C#N)cnc2ccc(-c3cnc(Cl)c(NS(C)(=O)=O)c3)cc12)c1ccccc1
InChIInChI=1S/C24H20ClN5O2S/c1-15(16-6-4-3-5-7-16)29-23-19(12-26)14-27-21-9-8-17(10-20(21)23)18-11-22(24(25)28-13-18)30-33(2,31)32/h3-11,13-15,30H,1-2H3,(H,27,29)/t15-/m0/s1
InChIKeyRQUAEMCWWIFVCJ-HNNXBMFYSA-N
XLogP5.37
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.98
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[2-chloro-5-[3-cyano-4-[[(1S)-1-phenylethyl]amino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide with MolForge

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Related Compounds

N-[2-chloro-5-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44608754
N-[5-[4-(4-benzylpiperazin-1-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44609547
N-[2-chloro-5-(4-pyridin-3-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 53361718
N-[2-chloro-5-[4-[4-(dimethylamino)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 53363523
N-[2-chloro-5-[4-[4-[(dimethylamino)methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 121406011
N-[2-chloro-5-[4-(4-methylpiperidin-1-yl)cinnolin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 156767722
N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide
CID 164809124
N-[2-chloro-5-(4-pyridin-4-ylquinolin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 53361719
N-[2-chloro-5-(4-pyrrolidin-1-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 164608868
N-[2-chloro-5-(4-piperidin-1-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
CID 164626558
4-(3-Chloro-4-fluorophenylamino)-6-(1-(pyridin-2-yl)ethylamino)quinoline-3-carbonitrile
CID 44420079
N-[2-chloro-5-[4-(dimethylamino)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44608758

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[3-cyano-4-[[(1S)-1-phenylethyl]amino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-5-[3-cyano-4-[[(1S)-1-phenylethyl]amino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide (CID 164809103) is N-[2-chloro-5-[3-cyano-4-[[(1S)-1-phenylethyl]amino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[3-cyano-4-[[(1S)-1-phenylethyl]amino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-5-[3-cyano-4-[[(1S)-1-phenylethyl]amino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide is C[C@H](Nc1c(C#N)cnc2ccc(-c3cnc(Cl)c(NS(C)(=O)=O)c3)cc12)c1ccccc1.
What is the InChIKey of N-[2-chloro-5-[3-cyano-4-[[(1S)-1-phenylethyl]amino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide?
The InChIKey is RQUAEMCWWIFVCJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H20ClN5O2S/c1-15(16-6-4-3-5-7-16)29-23-19(12-26)14-27-21-9-8-17(10-20(21)23)18-11-22(24(25)28-13-18)30-33(2,31)32/h3-11,13-15,30H,1-2H3,(H,27,29)/t15-/m0/s1.
What are the key properties of N-[2-chloro-5-[3-cyano-4-[[(1S)-1-phenylethyl]amino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide?
N-[2-chloro-5-[3-cyano-4-[[(1S)-1-phenylethyl]amino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 477.98 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[3-cyano-4-[[(1S)-1-phenylethyl]amino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 164809103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).