N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide

C16H19N7O3S2 — CID 122328125

IUPACN-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(NCCNc1cc(N2CCOCC2)ncn1)c1cccc2nsnc12
InChIInChI=1S/C16H19N7O3S2/c24-28(25,13-3-1-2-12-16(13)22-27-21-12)20-5-4-17-14-10-15(19-11-18-14)23-6-8-26-9-7-23/h1-3,10-11,20H,4-9H2,(H,17,18,19)
InChIKeyZJJRSUISFYGWPW-UHFFFAOYSA-N
MW421.51 g/mol
LogP0.71
Rot. Bonds7

About N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 122328125) has the molecular formula C16H19N7O3S2 and a molecular weight of 421.51 g/mol. Its IUPAC name is N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID122328125
Molecular FormulaC16H19N7O3S2
Molecular Weight421.51 g/mol
Exact Mass421.10
IUPAC NameN-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(NCCNc1cc(N2CCOCC2)ncn1)c1cccc2nsnc12
InChIInChI=1S/C16H19N7O3S2/c24-28(25,13-3-1-2-12-16(13)22-27-21-12)20-5-4-17-14-10-15(19-11-18-14)23-6-8-26-9-7-23/h1-3,10-11,20H,4-9H2,(H,17,18,19)
InChIKeyZJJRSUISFYGWPW-UHFFFAOYSA-N
XLogP0.71
TPSA122.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(6-morpholin-4-ylpyrimidin-4-yl)-2,1,3-benzothiadiazol-4-amine
CID 122282532
2-methoxy-5-methyl-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327866
4-(2,5-dioxopyrrolidin-1-yl)-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122328122
3-chloro-4-methoxy-N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122328127
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122291281
N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 62657997
N-[2-[(6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-2-sulfonamide
CID 133397420
N-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 122357003
2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethanol
CID 24880632
6-morpholin-4-yl-N-(2-phenylethyl)pyrimidin-4-amine
CID 112857039
2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327483
2-fluoro-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 50945553

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 122328125) is N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=S(=O)(NCCNc1cc(N2CCOCC2)ncn1)c1cccc2nsnc12.
What is the InChIKey of N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is ZJJRSUISFYGWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O3S2/c24-28(25,13-3-1-2-12-16(13)22-27-21-12)20-5-4-17-14-10-15(19-11-18-14)23-6-8-26-9-7-23/h1-3,10-11,20H,4-9H2,(H,17,18,19).
What are the key properties of N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 421.51 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 122328125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).