N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-2,1,3-benzothiadiazole-4-sulfonamide

C16H10FN5O3S2 — CID 122303180

IUPACN-[2-(2-fluorophenoxy)pyrimidin-5-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1cnc(Oc2ccccc2F)nc1)c1cccc2nsnc12
InChIInChI=1S/C16H10FN5O3S2/c17-11-4-1-2-6-13(11)25-16-18-8-10(9-19-16)22-27(23,24)14-7-3-5-12-15(14)21-26-20-12/h1-9,22H
InChIKeyWVCLQDTULBSWGE-UHFFFAOYSA-N
MW403.42 g/mol
LogP3.21
Rot. Bonds5

About N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 122303180) has the molecular formula C16H10FN5O3S2 and a molecular weight of 403.42 g/mol. Its IUPAC name is N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenoxy)pyrimidin-5-yl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID122303180
Molecular FormulaC16H10FN5O3S2
Molecular Weight403.42 g/mol
Exact Mass403.02
IUPAC NameN-[2-(2-fluorophenoxy)pyrimidin-5-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1cnc(Oc2ccccc2F)nc1)c1cccc2nsnc12
InChIInChI=1S/C16H10FN5O3S2/c17-11-4-1-2-6-13(11)25-16-18-8-10(9-19-16)22-27(23,24)14-7-3-5-12-15(14)21-26-20-12/h1-9,22H
InChIKeyWVCLQDTULBSWGE-UHFFFAOYSA-N
XLogP3.21
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122303163
3,4-difluoro-N-[2-(2-fluorophenoxy)pyrimidin-5-yl]benzenesulfonamide
CID 91968436
N-[2-(difluoromethoxy)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 8933439
N-(2,3,5,6-tetrafluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22774605
N-[3-(2-fluoroanilino)quinoxalin-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 1402906
N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22775212
N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22773871
N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
4-ethoxy-N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-3-methylbenzenesulfonamide
CID 122303147
N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3621069
N-(5-bromo-1,3-thiazol-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 60785604
3-chloro-N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-4-methoxybenzenesulfonamide
CID 71799831

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 122303180) is N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-2,1,3-benzothiadiazole-4-sulfonamide is O=S(=O)(Nc1cnc(Oc2ccccc2F)nc1)c1cccc2nsnc12.
What is the InChIKey of N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is WVCLQDTULBSWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN5O3S2/c17-11-4-1-2-6-13(11)25-16-18-8-10(9-19-16)22-27(23,24)14-7-3-5-12-15(14)21-26-20-12/h1-9,22H.
What are the key properties of N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 403.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenoxy)pyrimidin-5-yl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 122303180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).