6-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1-benzofuran-2-one

C20H18N4O4S — CID 147671928

IUPAC6-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1-benzofuran-2-one
SMILESCCS(=O)(=O)c1cccc(Nc2cc(Nc3ccc4c(c3)OC(=O)C4)ncn2)c1
InChIInChI=1S/C20H18N4O4S/c1-2-29(26,27)16-5-3-4-14(9-16)23-18-11-19(22-12-21-18)24-15-7-6-13-8-20(25)28-17(13)10-15/h3-7,9-12H,2,8H2,1H3,(H2,21,22,23,24)
InChIKeyGNKHWNPNMYVEMH-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.22
Rot. Bonds6

About 6-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1-benzofuran-2-one

6-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1-benzofuran-2-one (PubChem CID 147671928) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 6-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name6-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1-benzofuran-2-one
PubChem CID147671928
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name6-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1-benzofuran-2-one
SMILESCCS(=O)(=O)c1cccc(Nc2cc(Nc3ccc4c(c3)OC(=O)C4)ncn2)c1
InChIInChI=1S/C20H18N4O4S/c1-2-29(26,27)16-5-3-4-14(9-16)23-18-11-19(22-12-21-18)24-15-7-6-13-8-20(25)28-17(13)10-15/h3-7,9-12H,2,8H2,1H3,(H2,21,22,23,24)
InChIKeyGNKHWNPNMYVEMH-UHFFFAOYSA-N
XLogP3.22
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 6-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1-benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 159405176
4-N-(3-ethylsulfonylphenyl)-6-N-(4-methylsulfanylphenyl)pyrimidine-4,6-diamine
CID 158635490
4-N-(3-ethylsulfonylphenyl)-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 159359296
4-N-(3,4-dimethoxyphenyl)-6-N-(3-ethylsulfonylphenyl)pyrimidine-4,6-diamine
CID 162160689
6-N-(3-ethylsulfonylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 159704122
6-N-(3-ethylsulfonylphenyl)-4-N-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4,6-diamine
CID 159988066
3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 67345642
N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53330722
3-[[6-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 67375917
3-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 71138697
N-methyl-3-[[6-[4-[2-(methylamino)ethoxy]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 177005071
6-N-(4-chlorophenyl)-4-N-[2-[ethyl(methyl)amino]-5-ethylsulfonylphenyl]pyrimidine-4,6-diamine
CID 158554034

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1-benzofuran-2-one?
The IUPAC name of 6-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1-benzofuran-2-one (CID 147671928) is 6-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1-benzofuran-2-one.
What is the SMILES notation for 6-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1-benzofuran-2-one?
The canonical SMILES for 6-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1-benzofuran-2-one is CCS(=O)(=O)c1cccc(Nc2cc(Nc3ccc4c(c3)OC(=O)C4)ncn2)c1.
What is the InChIKey of 6-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1-benzofuran-2-one?
The InChIKey is GNKHWNPNMYVEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-2-29(26,27)16-5-3-4-14(9-16)23-18-11-19(22-12-21-18)24-15-7-6-13-8-20(25)28-17(13)10-15/h3-7,9-12H,2,8H2,1H3,(H2,21,22,23,24).
What are the key properties of 6-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1-benzofuran-2-one?
6-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1-benzofuran-2-one has a molecular weight of 410.46 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(3-ethylsulfonylanilino)pyrimidin-4-yl]amino]-3H-1-benzofuran-2-one is sourced from PubChem (CID 147671928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).