5-[[5-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide

C22H23ClN6O3S2 — CID 67046913

IUPAC5-[[5-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1cc(Nc2ncc(Cl)c(Nc3ccc4c(c3)N(C)C(=O)CS4)n2)ccc1C
InChIInChI=1S/C22H23ClN6O3S2/c1-4-25-34(31,32)19-10-15(6-5-13(19)2)27-22-24-11-16(23)21(28-22)26-14-7-8-18-17(9-14)29(3)20(30)12-33-18/h5-11,25H,4,12H2,1-3H3,(H2,24,26,27,28)
InChIKeyVQFPDECWMMNCLT-UHFFFAOYSA-N
MW519.05 g/mol
LogP4.29
Rot. Bonds7

About 5-[[5-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide

5-[[5-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide (PubChem CID 67046913) has the molecular formula C22H23ClN6O3S2 and a molecular weight of 519.05 g/mol. Its IUPAC name is 5-[[5-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[5-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide
PubChem CID67046913
Molecular FormulaC22H23ClN6O3S2
Molecular Weight519.05 g/mol
Exact Mass518.10
IUPAC Name5-[[5-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1cc(Nc2ncc(Cl)c(Nc3ccc4c(c3)N(C)C(=O)CS4)n2)ccc1C
InChIInChI=1S/C22H23ClN6O3S2/c1-4-25-34(31,32)19-10-15(6-5-13(19)2)27-22-24-11-16(23)21(28-22)26-14-7-8-18-17(9-14)29(3)20(30)12-33-18/h5-11,25H,4,12H2,1-3H3,(H2,24,26,27,28)
InChIKeyVQFPDECWMMNCLT-UHFFFAOYSA-N
XLogP4.29
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.05
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[5-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide with MolForge

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Related Compounds

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
5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide
CID 69263967
5-[[4-[cyanomethyl-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 121268814
2-methyl-5-[[5-methyl-4-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 25060627
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
6-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-methylpyrido[3,2-b][1,4]thiazin-3-one
CID 46843695
4-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047221
5-[[5-fluoro-4-[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25126992
5-chloro-4-N-[4-[(ethylsulfamoylamino)methyl]-2-methylphenyl]-2-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67093872
7-[[5-chloro-4-(thiophen-2-ylamino)pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 154035625
4-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 162521309
5-chloro-N-(3-chloro-4-methylphenyl)-2-hydrazinylpyrimidin-4-amine
CID 80931413

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[5-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide (CID 67046913) is 5-[[5-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[5-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[5-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide is CCNS(=O)(=O)c1cc(Nc2ncc(Cl)c(Nc3ccc4c(c3)N(C)C(=O)CS4)n2)ccc1C.
What is the InChIKey of 5-[[5-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide?
The InChIKey is VQFPDECWMMNCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O3S2/c1-4-25-34(31,32)19-10-15(6-5-13(19)2)27-22-24-11-16(23)21(28-22)26-14-7-8-18-17(9-14)29(3)20(30)12-33-18/h5-11,25H,4,12H2,1-3H3,(H2,24,26,27,28).
What are the key properties of 5-[[5-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide?
5-[[5-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide has a molecular weight of 519.05 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 67046913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).