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

C21H21N5O3S — CID 163364236

IUPAC3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc21
InChIInChI=1S/C21H21N5O3S/c1-21(2)12-24-19(27)16-7-6-13(10-17(16)21)18-8-9-23-20(26-18)25-14-4-3-5-15(11-14)30(22,28)29/h3-11H,12H2,1-2H3,(H,24,27)(H2,22,28,29)(H,23,25,26)
InChIKeyUVFKMQNAWGVTFS-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.56
Rot. Bonds4

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

3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 163364236) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID163364236
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc21
InChIInChI=1S/C21H21N5O3S/c1-21(2)12-24-19(27)16-7-6-13(10-17(16)21)18-8-9-23-20(26-18)25-14-4-3-5-15(11-14)30(22,28)29/h3-11H,12H2,1-2H3,(H,24,27)(H2,22,28,29)(H,23,25,26)
InChIKeyUVFKMQNAWGVTFS-UHFFFAOYSA-N
XLogP2.56
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.56
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]benzenesulfonamide?
The IUPAC name of 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 163364236) is 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide is CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc21.
What is the InChIKey of 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is UVFKMQNAWGVTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-21(2)12-24-19(27)16-7-6-13(10-17(16)21)18-8-9-23-20(26-18)25-14-4-3-5-15(11-14)30(22,28)29/h3-11H,12H2,1-2H3,(H,24,27)(H2,22,28,29)(H,23,25,26).
What are the key properties of 3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 423.50 g/mol, XLogP of 2.56, 4 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]benzenesulfonamide is sourced from PubChem (CID 163364236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).