N-tert-butyl-5-[3-methylsulfanyl-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide

C33H34N4O2S2 — CID 90425335

IUPACN-tert-butyl-5-[3-methylsulfanyl-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide
SMILESCSc1nc(NC(C)c2ccccc2)c2c(-c3ccccc3)cccc2c1-c1cncc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C33H34N4O2S2/c1-22(23-13-8-6-9-14-23)35-31-30-27(24-15-10-7-11-16-24)17-12-18-28(30)29(32(36-31)40-5)25-19-26(21-34-20-25)41(38,39)37-33(2,3)4/h6-22,37H,1-5H3,(H,35,36)
InChIKeyBGRGCOUEGXQLAD-UHFFFAOYSA-N
MW582.80 g/mol
LogP7.94
Rot. Bonds8

About N-tert-butyl-5-[3-methylsulfanyl-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide

N-tert-butyl-5-[3-methylsulfanyl-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide (PubChem CID 90425335) has the molecular formula C33H34N4O2S2 and a molecular weight of 582.80 g/mol. Its IUPAC name is N-tert-butyl-5-[3-methylsulfanyl-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[3-methylsulfanyl-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide
PubChem CID90425335
Molecular FormulaC33H34N4O2S2
Molecular Weight582.80 g/mol
Exact Mass582.21
IUPAC NameN-tert-butyl-5-[3-methylsulfanyl-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide
SMILESCSc1nc(NC(C)c2ccccc2)c2c(-c3ccccc3)cccc2c1-c1cncc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C33H34N4O2S2/c1-22(23-13-8-6-9-14-23)35-31-30-27(24-15-10-7-11-16-24)17-12-18-28(30)29(32(36-31)40-5)25-19-26(21-34-20-25)41(38,39)37-33(2,3)4/h6-22,37H,1-5H3,(H,35,36)
InChIKeyBGRGCOUEGXQLAD-UHFFFAOYSA-N
XLogP7.94
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.80
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[3-methylsulfanyl-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide?
The IUPAC name of N-tert-butyl-5-[3-methylsulfanyl-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide (CID 90425335) is N-tert-butyl-5-[3-methylsulfanyl-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-tert-butyl-5-[3-methylsulfanyl-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-tert-butyl-5-[3-methylsulfanyl-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide is CSc1nc(NC(C)c2ccccc2)c2c(-c3ccccc3)cccc2c1-c1cncc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-5-[3-methylsulfanyl-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide?
The InChIKey is BGRGCOUEGXQLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O2S2/c1-22(23-13-8-6-9-14-23)35-31-30-27(24-15-10-7-11-16-24)17-12-18-28(30)29(32(36-31)40-5)25-19-26(21-34-20-25)41(38,39)37-33(2,3)4/h6-22,37H,1-5H3,(H,35,36).
What are the key properties of N-tert-butyl-5-[3-methylsulfanyl-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide?
N-tert-butyl-5-[3-methylsulfanyl-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide has a molecular weight of 582.80 g/mol, XLogP of 7.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[3-methylsulfanyl-8-phenyl-1-(1-phenylethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90425335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).