N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

C31H26ClFN4O3S — CID 74538978

IUPACN-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccc(CN5CCOCC5)cc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C31H26ClFN4O3S/c32-31-30(36-41(38,39)26-8-6-25(33)7-9-26)18-24(19-35-31)23-5-10-29-28(17-23)27(11-12-34-29)22-3-1-21(2-4-22)20-37-13-15-40-16-14-37/h1-12,17-19,36H,13-16,20H2
InChIKeyZWSLWHUJLNOCCD-UHFFFAOYSA-N
MW589.09 g/mol
LogP6.39
Rot. Bonds7

About N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 74538978) has the molecular formula C31H26ClFN4O3S and a molecular weight of 589.09 g/mol. Its IUPAC name is N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID74538978
Molecular FormulaC31H26ClFN4O3S
Molecular Weight589.09 g/mol
Exact Mass588.14
IUPAC NameN-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccc(CN5CCOCC5)cc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIInChI=1S/C31H26ClFN4O3S/c32-31-30(36-41(38,39)26-8-6-25(33)7-9-26)18-24(19-35-31)23-5-10-29-28(17-23)27(11-12-34-29)22-3-1-21(2-4-22)20-37-13-15-40-16-14-37/h1-12,17-19,36H,13-16,20H2
InChIKeyZWSLWHUJLNOCCD-UHFFFAOYSA-N
XLogP6.39
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.09
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 74538978) is N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccc(CN5CCOCC5)cc4)c3c2)cnc1Cl)c1ccc(F)cc1.
What is the InChIKey of N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is ZWSLWHUJLNOCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN4O3S/c32-31-30(36-41(38,39)26-8-6-25(33)7-9-26)18-24(19-35-31)23-5-10-29-28(17-23)27(11-12-34-29)22-3-1-21(2-4-22)20-37-13-15-40-16-14-37/h1-12,17-19,36H,13-16,20H2.
What are the key properties of N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 589.09 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-[4-(morpholin-4-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 74538978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).