N-[4-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]phenyl]methanesulfonamide

C28H23ClN4O2S — CID 118659283

IUPACN-[4-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2c(Cl)nc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)cc1
InChIInChI=1S/C28H23ClN4O2S/c1-36(34,35)33-21-15-13-20(14-16-21)25-24-12-7-11-23(19-8-3-2-4-9-19)26(24)28(32-27(25)29)31-18-22-10-5-6-17-30-22/h2-17,33H,18H2,1H3,(H,31,32)
InChIKeyCKUFFGNKUBJBFT-UHFFFAOYSA-N
MW515.04 g/mol
LogP6.60
Rot. Bonds7

About N-[4-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]phenyl]methanesulfonamide

N-[4-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]phenyl]methanesulfonamide (PubChem CID 118659283) has the molecular formula C28H23ClN4O2S and a molecular weight of 515.04 g/mol. Its IUPAC name is N-[4-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]phenyl]methanesulfonamide
PubChem CID118659283
Molecular FormulaC28H23ClN4O2S
Molecular Weight515.04 g/mol
Exact Mass514.12
IUPAC NameN-[4-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2c(Cl)nc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)cc1
InChIInChI=1S/C28H23ClN4O2S/c1-36(34,35)33-21-15-13-20(14-16-21)25-24-12-7-11-23(19-8-3-2-4-9-19)26(24)28(32-27(25)29)31-18-22-10-5-6-17-30-22/h2-17,33H,18H2,1H3,(H,31,32)
InChIKeyCKUFFGNKUBJBFT-UHFFFAOYSA-N
XLogP6.60
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.04
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]phenyl]methanesulfonamide (CID 118659283) is N-[4-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2c(Cl)nc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)cc1.
What is the InChIKey of N-[4-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]phenyl]methanesulfonamide?
The InChIKey is CKUFFGNKUBJBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O2S/c1-36(34,35)33-21-15-13-20(14-16-21)25-24-12-7-11-23(19-8-3-2-4-9-19)26(24)28(32-27(25)29)31-18-22-10-5-6-17-30-22/h2-17,33H,18H2,1H3,(H,31,32).
What are the key properties of N-[4-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]phenyl]methanesulfonamide?
N-[4-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]phenyl]methanesulfonamide has a molecular weight of 515.04 g/mol, XLogP of 6.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 118659283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).