N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide

C16H18N6O3S2 — CID 122357003

IUPACN-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1nc(N2CCOCC2)nc(C)c1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C16H18N6O3S2/c1-10-14(11(2)18-16(17-10)22-6-8-25-9-7-22)21-27(23,24)13-5-3-4-12-15(13)20-26-19-12/h3-5,21H,6-9H2,1-2H3
InChIKeyMMAAEFKRRXWISD-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.74
Rot. Bonds4

About N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide

N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 122357003) has the molecular formula C16H18N6O3S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID122357003
Molecular FormulaC16H18N6O3S2
Molecular Weight406.49 g/mol
Exact Mass406.09
IUPAC NameN-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1nc(N2CCOCC2)nc(C)c1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C16H18N6O3S2/c1-10-14(11(2)18-16(17-10)22-6-8-25-9-7-22)21-27(23,24)13-5-3-4-12-15(13)20-26-19-12/h3-5,21H,6-9H2,1-2H3
InChIKeyMMAAEFKRRXWISD-UHFFFAOYSA-N
XLogP1.74
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine
CID 122333702
N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
N-[5-methyl-2-(morpholine-4-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 58906255
N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343954
N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122328125
N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22774605
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22202444
N-(1-ethyl-3-methylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22209256
N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 91968636
N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22773871
N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3621069
N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 79027696

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 122357003) is N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide is Cc1nc(N2CCOCC2)nc(C)c1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is MMAAEFKRRXWISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3S2/c1-10-14(11(2)18-16(17-10)22-6-8-25-9-7-22)21-27(23,24)13-5-3-4-12-15(13)20-26-19-12/h3-5,21H,6-9H2,1-2H3.
What are the key properties of N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 406.49 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 122357003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).