3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide

C22H23N5O3S — CID 169080987

IUPAC3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)c1
InChIInChI=1S/C22H23N5O3S/c1-22(2)13-25-20(28)17-8-7-14(11-18(17)22)19-9-10-24-21(27-19)26-15-5-4-6-16(12-15)31(29,30)23-3/h4-12,23H,13H2,1-3H3,(H,25,28)(H,24,26,27)
InChIKeyCICRCXIFCWESGJ-UHFFFAOYSA-N
MW437.53 g/mol
LogP2.82
Rot. Bonds5

About 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide

3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 169080987) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
PubChem CID169080987
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)c1
InChIInChI=1S/C22H23N5O3S/c1-22(2)13-25-20(28)17-8-7-14(11-18(17)22)19-9-10-24-21(27-19)26-15-5-4-6-16(12-15)31(29,30)23-3/h4-12,23H,13H2,1-3H3,(H,25,28)(H,24,26,27)
InChIKeyCICRCXIFCWESGJ-UHFFFAOYSA-N
XLogP2.82
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide (CID 169080987) is 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)c1.
What is the InChIKey of 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is CICRCXIFCWESGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-22(2)13-25-20(28)17-8-7-14(11-18(17)22)19-9-10-24-21(27-19)26-15-5-4-6-16(12-15)31(29,30)23-3/h4-12,23H,13H2,1-3H3,(H,25,28)(H,24,26,27).
What are the key properties of 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?
3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 437.53 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 169080987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).