N-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

C30H26ClFN4O3S — CID 74539109

IUPACN-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCN(CCO)Cc1ccc(-c2ccnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc23)cc1
InChIInChI=1S/C30H26ClFN4O3S/c1-36(14-15-37)19-20-2-4-21(5-3-20)26-12-13-33-28-11-6-22(16-27(26)28)23-17-29(30(31)34-18-23)35-40(38,39)25-9-7-24(32)8-10-25/h2-13,16-18,35,37H,14-15,19H2,1H3
InChIKeyYRHLZQMGZUXUAF-UHFFFAOYSA-N
MW577.08 g/mol
LogP5.98
Rot. Bonds9

About N-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide

N-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (PubChem CID 74539109) has the molecular formula C30H26ClFN4O3S and a molecular weight of 577.08 g/mol. Its IUPAC name is N-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
PubChem CID74539109
Molecular FormulaC30H26ClFN4O3S
Molecular Weight577.08 g/mol
Exact Mass576.14
IUPAC NameN-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
SMILESCN(CCO)Cc1ccc(-c2ccnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc23)cc1
InChIInChI=1S/C30H26ClFN4O3S/c1-36(14-15-37)19-20-2-4-21(5-3-20)26-12-13-33-28-11-6-22(16-27(26)28)23-17-29(30(31)34-18-23)35-40(38,39)25-9-7-24(32)8-10-25/h2-13,16-18,35,37H,14-15,19H2,1H3
InChIKeyYRHLZQMGZUXUAF-UHFFFAOYSA-N
XLogP5.98
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.08
LogP ≤ 55.98
H-Bond Donors ≤ 52
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-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide (CID 74539109) is N-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is CN(CCO)Cc1ccc(-c2ccnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc23)cc1.
What is the InChIKey of N-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
The InChIKey is YRHLZQMGZUXUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN4O3S/c1-36(14-15-37)19-20-2-4-21(5-3-20)26-12-13-33-28-11-6-22(16-27(26)28)23-17-29(30(31)34-18-23)35-40(38,39)25-9-7-24(32)8-10-25/h2-13,16-18,35,37H,14-15,19H2,1H3.
What are the key properties of N-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide?
N-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide has a molecular weight of 577.08 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-[4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]quinolin-6-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 74539109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).