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

C27H21ClN4O2S — CID 86296667

IUPAC3-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2c(Cl)nc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C27H21ClN4O2S/c28-26-24(19-10-6-12-21(16-19)35(29,33)34)23-14-7-13-22(18-8-2-1-3-9-18)25(23)27(32-26)31-17-20-11-4-5-15-30-20/h1-16H,17H2,(H,31,32)(H2,29,33,34)
InChIKeyZDAMFIYDEOZUQN-UHFFFAOYSA-N
MW501.01 g/mol
LogP5.88
Rot. Bonds6

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

3-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]benzenesulfonamide (PubChem CID 86296667) has the molecular formula C27H21ClN4O2S and a molecular weight of 501.01 g/mol. Its IUPAC name is 3-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]benzenesulfonamide
PubChem CID86296667
Molecular FormulaC27H21ClN4O2S
Molecular Weight501.01 g/mol
Exact Mass500.11
IUPAC Name3-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2c(Cl)nc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C27H21ClN4O2S/c28-26-24(19-10-6-12-21(16-19)35(29,33)34)23-14-7-13-22(18-8-2-1-3-9-18)25(23)27(32-26)31-17-20-11-4-5-15-30-20/h1-16H,17H2,(H,31,32)(H2,29,33,34)
InChIKeyZDAMFIYDEOZUQN-UHFFFAOYSA-N
XLogP5.88
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.01
LogP ≤ 55.88
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 3-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]benzenesulfonamide?
The IUPAC name of 3-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]benzenesulfonamide (CID 86296667) is 3-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]benzenesulfonamide?
The canonical SMILES for 3-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2c(Cl)nc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1.
What is the InChIKey of 3-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]benzenesulfonamide?
The InChIKey is ZDAMFIYDEOZUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O2S/c28-26-24(19-10-6-12-21(16-19)35(29,33)34)23-14-7-13-22(18-8-2-1-3-9-18)25(23)27(32-26)31-17-20-11-4-5-15-30-20/h1-16H,17H2,(H,31,32)(H2,29,33,34).
What are the key properties of 3-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]benzenesulfonamide?
3-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]benzenesulfonamide has a molecular weight of 501.01 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]benzenesulfonamide is sourced from PubChem (CID 86296667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).