5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide

C26H20ClN5O2S — CID 86297053

IUPAC5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2c(Cl)nc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C26H20ClN5O2S/c27-25-23(18-13-20(16-29-14-18)35(28,33)34)22-11-6-10-21(17-7-2-1-3-8-17)24(22)26(32-25)31-15-19-9-4-5-12-30-19/h1-14,16H,15H2,(H,31,32)(H2,28,33,34)
InChIKeyHRHMHRCEJZRLMN-UHFFFAOYSA-N
MW502.00 g/mol
LogP5.27
Rot. Bonds6

About 5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide

5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide (PubChem CID 86297053) has the molecular formula C26H20ClN5O2S and a molecular weight of 502.00 g/mol. Its IUPAC name is 5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide
PubChem CID86297053
Molecular FormulaC26H20ClN5O2S
Molecular Weight502.00 g/mol
Exact Mass501.10
IUPAC Name5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2c(Cl)nc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C26H20ClN5O2S/c27-25-23(18-13-20(16-29-14-18)35(28,33)34)22-11-6-10-21(17-7-2-1-3-8-17)24(22)26(32-25)31-15-19-9-4-5-12-30-19/h1-14,16H,15H2,(H,31,32)(H2,28,33,34)
InChIKeyHRHMHRCEJZRLMN-UHFFFAOYSA-N
XLogP5.27
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.00
LogP ≤ 55.27
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 5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide (CID 86297053) is 5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide is NS(=O)(=O)c1cncc(-c2c(Cl)nc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1.
What is the InChIKey of 5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide?
The InChIKey is HRHMHRCEJZRLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O2S/c27-25-23(18-13-20(16-29-14-18)35(28,33)34)22-11-6-10-21(17-7-2-1-3-8-17)24(22)26(32-25)31-15-19-9-4-5-12-30-19/h1-14,16H,15H2,(H,31,32)(H2,28,33,34).
What are the key properties of 5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide?
5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide has a molecular weight of 502.00 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 86297053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).