N-[5-[4-(4-benzylpiperazin-1-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide

C31H27ClFN5O2S — CID 44609547

IUPACN-[5-[4-(4-benzylpiperazin-1-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nccc(N4CCN(Cc5ccccc5)CC4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C31H27ClFN5O2S/c32-31-29(36-41(39,40)26-9-7-25(33)8-10-26)19-24(20-35-31)23-6-11-28-27(18-23)30(12-13-34-28)38-16-14-37(15-17-38)21-22-4-2-1-3-5-22/h1-13,18-20,36H,14-17,21H2
InChIKeyANJMEARDENWYPS-UHFFFAOYSA-N
MW588.11 g/mol
LogP6.21
Rot. Bonds7

About N-[5-[4-(4-benzylpiperazin-1-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[5-[4-(4-benzylpiperazin-1-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 44609547) has the molecular formula C31H27ClFN5O2S and a molecular weight of 588.11 g/mol. Its IUPAC name is N-[5-[4-(4-benzylpiperazin-1-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[4-(4-benzylpiperazin-1-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID44609547
Molecular FormulaC31H27ClFN5O2S
Molecular Weight588.11 g/mol
Exact Mass587.16
IUPAC NameN-[5-[4-(4-benzylpiperazin-1-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nccc(N4CCN(Cc5ccccc5)CC4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C31H27ClFN5O2S/c32-31-29(36-41(39,40)26-9-7-25(33)8-10-26)19-24(20-35-31)23-6-11-28-27(18-23)30(12-13-34-28)38-16-14-37(15-17-38)21-22-4-2-1-3-5-22/h1-13,18-20,36H,14-17,21H2
InChIKeyANJMEARDENWYPS-UHFFFAOYSA-N
XLogP6.21
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.11
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[5-[4-(4-benzylpiperazin-1-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

N-{2-Chloro-5-[4-(Morpholin-4-Yl)quinolin-6-Yl]pyridin-3-Yl}-4-Fluorobenzenesulfonamide
CID 44608915
KM11060
CID 1241327
4-phenyl-N-(4-piperazin-1-ylquinolin-6-yl)benzenesulfonamide
CID 9889681
N-(2-Chloro-5-(3-(piperazin-1-yl)quinoxalin-6-yl)pyridin-3-yl)-4-fluorobenzenesulfonamide
CID 44608429
N-[2-chloro-5-[4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44608754
N-[2-chloro-5-[3-(4-propan-2-ylpiperazin-1-yl)quinoxalin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44609388
N-[2-chloro-5-[4-(4-hydroxypiperidin-1-yl)quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44609391
N-[2-chloro-5-[3-(4,4-difluoropiperidin-1-yl)quinoxalin-6-yl]pyridin-3-yl]-4-fluorobenzenesulfonamide
CID 44610163
N-[2-chloro-5-(3-piperidin-1-ylquinoxalin-6-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 44610316
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-(3-(pyridin-4-yl)quinoxalin-6-yl)pyridin-3-yl)-4-fluorobenzenesulfonamide
CID 53363611

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(4-benzylpiperazin-1-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-[4-(4-benzylpiperazin-1-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 44609547) is N-[5-[4-(4-benzylpiperazin-1-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[4-(4-benzylpiperazin-1-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-[4-(4-benzylpiperazin-1-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3nccc(N4CCN(Cc5ccccc5)CC4)c3c2)cnc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[5-[4-(4-benzylpiperazin-1-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is ANJMEARDENWYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFN5O2S/c32-31-29(36-41(39,40)26-9-7-25(33)8-10-26)19-24(20-35-31)23-6-11-28-27(18-23)30(12-13-34-28)38-16-14-37(15-17-38)21-22-4-2-1-3-5-22/h1-13,18-20,36H,14-17,21H2.
What are the key properties of N-[5-[4-(4-benzylpiperazin-1-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[5-[4-(4-benzylpiperazin-1-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 588.11 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(4-benzylpiperazin-1-yl)quinolin-6-yl]-2-chloro-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 44609547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).