4-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

C21H21FN6O3S2 — CID 67047221

IUPAC4-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCCCN1C(=O)CSc2ccc(Nc3nc(Nc4ccc(S(N)(=O)=O)cc4)ncc3F)cc21
InChIInChI=1S/C21H21FN6O3S2/c1-2-9-28-17-10-14(5-8-18(17)32-12-19(28)29)25-20-16(22)11-24-21(27-20)26-13-3-6-15(7-4-13)33(23,30)31/h3-8,10-11H,2,9,12H2,1H3,(H2,23,30,31)(H2,24,25,26,27)
InChIKeyOTFBVABHEKVTLU-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.60
Rot. Bonds7

About 4-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 67047221) has the molecular formula C21H21FN6O3S2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 4-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID67047221
Molecular FormulaC21H21FN6O3S2
Molecular Weight488.57 g/mol
Exact Mass488.11
IUPAC Name4-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCCCN1C(=O)CSc2ccc(Nc3nc(Nc4ccc(S(N)(=O)=O)cc4)ncc3F)cc21
InChIInChI=1S/C21H21FN6O3S2/c1-2-9-28-17-10-14(5-8-18(17)32-12-19(28)29)25-20-16(22)11-24-21(27-20)26-13-3-6-15(7-4-13)33(23,30)31/h3-8,10-11H,2,9,12H2,1H3,(H2,23,30,31)(H2,24,25,26,27)
InChIKeyOTFBVABHEKVTLU-UHFFFAOYSA-N
XLogP3.60
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide 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-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 67047010
4-[[4-[4-[2-(ethylsulfonylamino)ethyl]anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 24743683
5-[[5-fluoro-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25126992
4-[[4-[4-(cyanomethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15605408
N-ethyl-2-methyl-5-[[5-methyl-4-[(3-oxo-4-prop-2-ynyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 87248330
4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 87758167
4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648652
4-[[5-fluoro-4-[4-(prop-2-ynylsulfamoylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 87757838
[3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea
CID 68873174
5-[[5-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide
CID 67046913
3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648558
4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 15604865

Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 67047221) is 4-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is CCCN1C(=O)CSc2ccc(Nc3nc(Nc4ccc(S(N)(=O)=O)cc4)ncc3F)cc21.
What is the InChIKey of 4-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is OTFBVABHEKVTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3S2/c1-2-9-28-17-10-14(5-8-18(17)32-12-19(28)29)25-20-16(22)11-24-21(27-20)26-13-3-6-15(7-4-13)33(23,30)31/h3-8,10-11H,2,9,12H2,1H3,(H2,23,30,31)(H2,24,25,26,27).
What are the key properties of 4-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 488.57 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67047221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).