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

C23H25N5O3S — CID 169081018

IUPAC3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)c1
InChIInChI=1S/C23H25N5O3S/c1-23(2)14-25-21(29)18-9-8-15(12-19(18)23)20-10-11-24-22(27-20)26-16-6-5-7-17(13-16)32(30,31)28(3)4/h5-13H,14H2,1-4H3,(H,25,29)(H,24,26,27)
InChIKeyDWGXKULJXCBVJS-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.16
Rot. Bonds5

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

3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 169081018) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID169081018
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(Nc2nccc(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)c1
InChIInChI=1S/C23H25N5O3S/c1-23(2)14-25-21(29)18-9-8-15(12-19(18)23)20-10-11-24-22(27-20)26-16-6-5-7-17(13-16)32(30,31)28(3)4/h5-13H,14H2,1-4H3,(H,25,29)(H,24,26,27)
InChIKeyDWGXKULJXCBVJS-UHFFFAOYSA-N
XLogP3.16
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide
CID 130431495
4,4-Dimethyl-6-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
CID 169081037
[3-[[4-(4,4-Dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 169220699
N-[4-(Pyrimidin-2-ylsulfamoyl)-phenyl]-benzamide
CID 1084460
4-({4-[3-(Piperidin-1-Ylcarbonyl)phenyl]pyrimidin-2-Yl}amino)benzenesulfonamide
CID 60210977
N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-2-phenylacetamide
CID 1218957
2-(4-methylphenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]quinoline-4-carboxamide
CID 1292635
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylbutanamide
CID 2915170
N-Cyanomethyl-4-{2-[4-(1,1-dioxo-1lambda*6*-thiomorpholin-4-ylmethyl)-phenylamino]-pyrimidin-4-yl}-benzamide
CID 25063021
4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(7-iodonaphthalen-2-yl)sulfonylbenzamide
CID 70685853
4-[2-(dibutylamino)pyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-naphthalen-2-ylsulfonylbenzamide
CID 70687971
(S)-3-(3-(Aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4-(2-(dibutylamino)pyrimidin-4-yl)-N-(naphthalen-2-ylsulfonyl)benzamide
CID 70690001

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,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 169081018) is 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=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,N-dimethylbenzenesulfonamide?
The InChIKey is DWGXKULJXCBVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-23(2)14-25-21(29)18-9-8-15(12-19(18)23)20-10-11-24-22(27-20)26-16-6-5-7-17(13-16)32(30,31)28(3)4/h5-13H,14H2,1-4H3,(H,25,29)(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,N-dimethylbenzenesulfonamide?
3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 451.55 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 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,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 169081018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).