N-[4-[3-tert-butyl-1-(6-methyl-2-oxo-1H-pyridin-3-yl)isoquinolin-6-yl]phenyl]methanesulfonamide

C26H27N3O3S — CID 67127406

IUPACN-[4-[3-tert-butyl-1-(6-methyl-2-oxo-1H-pyridin-3-yl)isoquinolin-6-yl]phenyl]methanesulfonamide
SMILESCc1ccc(-c2nc(C(C)(C)C)cc3cc(-c4ccc(NS(C)(=O)=O)cc4)ccc23)c(=O)[nH]1
InChIInChI=1S/C26H27N3O3S/c1-16-6-12-22(25(30)27-16)24-21-13-9-18(14-19(21)15-23(28-24)26(2,3)4)17-7-10-20(11-8-17)29-33(5,31)32/h6-15,29H,1-5H3,(H,27,30)
InChIKeyIFWITBSHCLNXLW-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.23
Rot. Bonds4

About N-[4-[3-tert-butyl-1-(6-methyl-2-oxo-1H-pyridin-3-yl)isoquinolin-6-yl]phenyl]methanesulfonamide

N-[4-[3-tert-butyl-1-(6-methyl-2-oxo-1H-pyridin-3-yl)isoquinolin-6-yl]phenyl]methanesulfonamide (PubChem CID 67127406) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[4-[3-tert-butyl-1-(6-methyl-2-oxo-1H-pyridin-3-yl)isoquinolin-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-tert-butyl-1-(6-methyl-2-oxo-1H-pyridin-3-yl)isoquinolin-6-yl]phenyl]methanesulfonamide
PubChem CID67127406
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC NameN-[4-[3-tert-butyl-1-(6-methyl-2-oxo-1H-pyridin-3-yl)isoquinolin-6-yl]phenyl]methanesulfonamide
SMILESCc1ccc(-c2nc(C(C)(C)C)cc3cc(-c4ccc(NS(C)(=O)=O)cc4)ccc23)c(=O)[nH]1
InChIInChI=1S/C26H27N3O3S/c1-16-6-12-22(25(30)27-16)24-21-13-9-18(14-19(21)15-23(28-24)26(2,3)4)17-7-10-20(11-8-17)29-33(5,31)32/h6-15,29H,1-5H3,(H,27,30)
InChIKeyIFWITBSHCLNXLW-UHFFFAOYSA-N
XLogP5.23
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-[3-tert-butyl-1-(6-methyl-2-oxo-1H-pyridin-3-yl)isoquinolin-6-yl]phenyl]methanesulfonamide with MolForge

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Related Compounds

N-[4-[2-tert-butyl-4-(4-methyl-6-oxocyclohexa-1,3-dien-1-yl)quinazolin-7-yl]phenyl]methanesulfonamide
CID 58039160
N-[4-(2,5-dimethyl-1H-imidazol-4-yl)phenyl]methanesulfonamide
CID 90124221
methyl 2-[(E)-2-[3-tert-butyl-2-methoxy-5-(6-methyl-2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)benzoate
CID 67287662
N-[4-[2-[2-tert-butyl-6-(2-oxo-1H-pyridin-3-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide
CID 67043845
3-(3,4-dichlorophenyl)-6-methyl-1H-pyridin-2-one
CID 133092861
N-[6-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]naphthalen-2-yl]methanesulfonamide
CID 46932283
N-[4-(2-methyl-1H-imidazol-5-yl)phenyl]methanesulfonamide
CID 110735545
4-[4-(methanesulfonamido)phenyl]benzenesulfonic acid
CID 90200210
N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-5-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
CID 46841292
N-[4-[(E)-2-[6-tert-butyl-3-hydroxy-2-(6-oxocyclohexa-1,3-dien-1-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide
CID 58194937
N-[4-(3H-benzimidazol-5-yl)phenyl]methanesulfonamide
CID 39819464
N-[4-[2-(hydroxymethyl)-4-pyridinyl]phenyl]methanesulfonamide
CID 39814969

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-tert-butyl-1-(6-methyl-2-oxo-1H-pyridin-3-yl)isoquinolin-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-tert-butyl-1-(6-methyl-2-oxo-1H-pyridin-3-yl)isoquinolin-6-yl]phenyl]methanesulfonamide (CID 67127406) is N-[4-[3-tert-butyl-1-(6-methyl-2-oxo-1H-pyridin-3-yl)isoquinolin-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-tert-butyl-1-(6-methyl-2-oxo-1H-pyridin-3-yl)isoquinolin-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-tert-butyl-1-(6-methyl-2-oxo-1H-pyridin-3-yl)isoquinolin-6-yl]phenyl]methanesulfonamide is Cc1ccc(-c2nc(C(C)(C)C)cc3cc(-c4ccc(NS(C)(=O)=O)cc4)ccc23)c(=O)[nH]1.
What is the InChIKey of N-[4-[3-tert-butyl-1-(6-methyl-2-oxo-1H-pyridin-3-yl)isoquinolin-6-yl]phenyl]methanesulfonamide?
The InChIKey is IFWITBSHCLNXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-16-6-12-22(25(30)27-16)24-21-13-9-18(14-19(21)15-23(28-24)26(2,3)4)17-7-10-20(11-8-17)29-33(5,31)32/h6-15,29H,1-5H3,(H,27,30).
What are the key properties of N-[4-[3-tert-butyl-1-(6-methyl-2-oxo-1H-pyridin-3-yl)isoquinolin-6-yl]phenyl]methanesulfonamide?
N-[4-[3-tert-butyl-1-(6-methyl-2-oxo-1H-pyridin-3-yl)isoquinolin-6-yl]phenyl]methanesulfonamide has a molecular weight of 461.59 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-tert-butyl-1-(6-methyl-2-oxo-1H-pyridin-3-yl)isoquinolin-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 67127406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).