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

C23H26N6O3S2 — CID 67047726

IUPAC2-methyl-5-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1ccc(Nc2ncc(C)c(Nc3ccc4c(c3)N(C)C(=O)C(C)(C)S4)n2)cc1S(N)(=O)=O
InChIInChI=1S/C23H26N6O3S2/c1-13-6-7-16(11-19(13)34(24,31)32)27-22-25-12-14(2)20(28-22)26-15-8-9-18-17(10-15)29(5)21(30)23(3,4)33-18/h6-12H,1-5H3,(H2,24,31,32)(H2,25,26,27,28)
InChIKeyOOHRTQFEIXTXQM-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.08
Rot. Bonds5

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

2-methyl-5-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 67047726) has the molecular formula C23H26N6O3S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-methyl-5-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID67047726
Molecular FormulaC23H26N6O3S2
Molecular Weight498.63 g/mol
Exact Mass498.15
IUPAC Name2-methyl-5-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1ccc(Nc2ncc(C)c(Nc3ccc4c(c3)N(C)C(=O)C(C)(C)S4)n2)cc1S(N)(=O)=O
InChIInChI=1S/C23H26N6O3S2/c1-13-6-7-16(11-19(13)34(24,31)32)27-22-25-12-14(2)20(28-22)26-15-8-9-18-17(10-15)29(5)21(30)23(3,4)33-18/h6-12H,1-5H3,(H2,24,31,32)(H2,25,26,27,28)
InChIKeyOOHRTQFEIXTXQM-UHFFFAOYSA-N
XLogP4.08
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 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) is 2-methyl-5-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is Cc1ccc(Nc2ncc(C)c(Nc3ccc4c(c3)N(C)C(=O)C(C)(C)S4)n2)cc1S(N)(=O)=O.
What is the InChIKey of 2-methyl-5-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is OOHRTQFEIXTXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S2/c1-13-6-7-16(11-19(13)34(24,31)32)27-22-25-12-14(2)20(28-22)26-15-8-9-18-17(10-15)29(5)21(30)23(3,4)33-18/h6-12H,1-5H3,(H2,24,31,32)(H2,25,26,27,28).
What are the key properties of 2-methyl-5-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
2-methyl-5-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 498.63 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzothiazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67047726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).