5-[1-(benzylamino)-3-chloro-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide

C27H21ClN4O2S — CID 118659301

IUPAC5-[1-(benzylamino)-3-chloro-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2c(Cl)nc(NCc3ccccc3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C27H21ClN4O2S/c28-26-24(20-14-21(17-30-16-20)35(29,33)34)23-13-7-12-22(19-10-5-2-6-11-19)25(23)27(32-26)31-15-18-8-3-1-4-9-18/h1-14,16-17H,15H2,(H,31,32)(H2,29,33,34)
InChIKeyBUDFUEXGNGLQLN-UHFFFAOYSA-N
MW501.01 g/mol
LogP5.88
Rot. Bonds6

About 5-[1-(benzylamino)-3-chloro-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide

5-[1-(benzylamino)-3-chloro-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide (PubChem CID 118659301) has the molecular formula C27H21ClN4O2S and a molecular weight of 501.01 g/mol. Its IUPAC name is 5-[1-(benzylamino)-3-chloro-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[1-(benzylamino)-3-chloro-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide
PubChem CID118659301
Molecular FormulaC27H21ClN4O2S
Molecular Weight501.01 g/mol
Exact Mass500.11
IUPAC Name5-[1-(benzylamino)-3-chloro-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2c(Cl)nc(NCc3ccccc3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C27H21ClN4O2S/c28-26-24(20-14-21(17-30-16-20)35(29,33)34)23-13-7-12-22(19-10-5-2-6-11-19)25(23)27(32-26)31-15-18-8-3-1-4-9-18/h1-14,16-17H,15H2,(H,31,32)(H2,29,33,34)
InChIKeyBUDFUEXGNGLQLN-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 5-[1-(benzylamino)-3-chloro-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[1-(benzylamino)-3-chloro-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide (CID 118659301) is 5-[1-(benzylamino)-3-chloro-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[1-(benzylamino)-3-chloro-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[1-(benzylamino)-3-chloro-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide is NS(=O)(=O)c1cncc(-c2c(Cl)nc(NCc3ccccc3)c3c(-c4ccccc4)cccc23)c1.
What is the InChIKey of 5-[1-(benzylamino)-3-chloro-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide?
The InChIKey is BUDFUEXGNGLQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O2S/c28-26-24(20-14-21(17-30-16-20)35(29,33)34)23-13-7-12-22(19-10-5-2-6-11-19)25(23)27(32-26)31-15-18-8-3-1-4-9-18/h1-14,16-17H,15H2,(H,31,32)(H2,29,33,34).
What are the key properties of 5-[1-(benzylamino)-3-chloro-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide?
5-[1-(benzylamino)-3-chloro-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide 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 5-[1-(benzylamino)-3-chloro-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 118659301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).