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

C19H17FN6O3S2 — CID 25126992

IUPAC5-[[5-fluoro-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)CS4)n2)cc1S(N)(=O)=O
InChIInChI=1S/C19H17FN6O3S2/c1-10-2-3-12(7-16(10)31(21,28)29)24-19-22-8-13(20)18(26-19)23-11-4-5-15-14(6-11)25-17(27)9-30-15/h2-8H,9H2,1H3,(H,25,27)(H2,21,28,29)(H2,22,23,24,26)
InChIKeySOKJMSBSBGDGIG-UHFFFAOYSA-N
MW460.52 g/mol
LogP3.10
Rot. Bonds5

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

5-[[5-fluoro-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 25126992) has the molecular formula C19H17FN6O3S2 and a molecular weight of 460.52 g/mol. Its IUPAC name is 5-[[5-fluoro-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[5-fluoro-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
PubChem CID25126992
Molecular FormulaC19H17FN6O3S2
Molecular Weight460.52 g/mol
Exact Mass460.08
IUPAC Name5-[[5-fluoro-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)CS4)n2)cc1S(N)(=O)=O
InChIInChI=1S/C19H17FN6O3S2/c1-10-2-3-12(7-16(10)31(21,28)29)24-19-22-8-13(20)18(26-19)23-11-4-5-15-14(6-11)25-17(27)9-30-15/h2-8H,9H2,1H3,(H,25,27)(H2,21,28,29)(H2,22,23,24,26)
InChIKeySOKJMSBSBGDGIG-UHFFFAOYSA-N
XLogP3.10
TPSA139.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

6-[[5-fluoro-2-(3-hydroxy-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-4H-1,4-benzothiazin-3-one
CID 59166637
6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 67046986
3-[[5-methyl-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 66939295
5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 67047589
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 68872687
5-[[4-[[3-(cyanomethyl)-1H-indol-6-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25124990
6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-1H-indole-3-carboxamide
CID 25124988
5-[[4-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25124993
2-methyl-5-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047726
5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 15604862
5-[[4-[4-(cyanomethoxy)-3-[4-(cyanomethyl)-1H-pyrazol-5-yl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 15604613

Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[5-fluoro-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 25126992) is 5-[[5-fluoro-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[5-fluoro-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[5-fluoro-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)NC(=O)CS4)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[5-fluoro-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
The InChIKey is SOKJMSBSBGDGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O3S2/c1-10-2-3-12(7-16(10)31(21,28)29)24-19-22-8-13(20)18(26-19)23-11-4-5-15-14(6-11)25-17(27)9-30-15/h2-8H,9H2,1H3,(H,25,27)(H2,21,28,29)(H2,22,23,24,26).
What are the key properties of 5-[[5-fluoro-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?
5-[[5-fluoro-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 460.52 g/mol, XLogP of 3.10, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 25126992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).