1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-N,5-N-diphenylpyrazole-3,5-diamine

C21H16N6O2S2 — CID 121238468

IUPAC1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-N,5-N-diphenylpyrazole-3,5-diamine
SMILESO=S(=O)(c1cccc2nsnc12)n1nc(Nc2ccccc2)cc1Nc1ccccc1
InChIInChI=1S/C21H16N6O2S2/c28-31(29,18-13-7-12-17-21(18)26-30-25-17)27-20(23-16-10-5-2-6-11-16)14-19(24-27)22-15-8-3-1-4-9-15/h1-14,23H,(H,22,24)
InChIKeyVUQNZGSLCQOUIT-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.61
Rot. Bonds6

About 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-N,5-N-diphenylpyrazole-3,5-diamine

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-N,5-N-diphenylpyrazole-3,5-diamine (PubChem CID 121238468) has the molecular formula C21H16N6O2S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-N,5-N-diphenylpyrazole-3,5-diamine.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-N,5-N-diphenylpyrazole-3,5-diamine
PubChem CID121238468
Molecular FormulaC21H16N6O2S2
Molecular Weight448.53 g/mol
Exact Mass448.08
IUPAC Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-N,5-N-diphenylpyrazole-3,5-diamine
SMILESO=S(=O)(c1cccc2nsnc12)n1nc(Nc2ccccc2)cc1Nc1ccccc1
InChIInChI=1S/C21H16N6O2S2/c28-31(29,18-13-7-12-17-21(18)26-30-25-17)27-20(23-16-10-5-2-6-11-16)14-19(24-27)22-15-8-3-1-4-9-15/h1-14,23H,(H,22,24)
InChIKeyVUQNZGSLCQOUIT-UHFFFAOYSA-N
XLogP4.61
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-3-N,5-N-diphenylpyrazole-3,5-diamine
CID 121238392
4-(benzimidazol-1-ylsulfonyl)-2,1,3-benzothiadiazole
CID 6469171
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122296928
N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122292202
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-phenylmethanone
CID 55488622
3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenylpropanamide
CID 22421881
sodium 2,1,3-benzothiadiazole-4-sulfonate
CID 70700530
4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)-2,1,3-benzothiadiazole
CID 121191286
4-[(6-phenyl-2-azaspiro[3.3]heptan-2-yl)sulfonyl]-2,1,3-benzothiadiazole
CID 154831444
N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122289537
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300390
N-[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-N-methylmethanesulfonamide
CID 48737430

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-N,5-N-diphenylpyrazole-3,5-diamine?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-N,5-N-diphenylpyrazole-3,5-diamine (CID 121238468) is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-N,5-N-diphenylpyrazole-3,5-diamine.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-N,5-N-diphenylpyrazole-3,5-diamine?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-N,5-N-diphenylpyrazole-3,5-diamine is O=S(=O)(c1cccc2nsnc12)n1nc(Nc2ccccc2)cc1Nc1ccccc1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-N,5-N-diphenylpyrazole-3,5-diamine?
The InChIKey is VUQNZGSLCQOUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2S2/c28-31(29,18-13-7-12-17-21(18)26-30-25-17)27-20(23-16-10-5-2-6-11-16)14-19(24-27)22-15-8-3-1-4-9-15/h1-14,23H,(H,22,24).
What are the key properties of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-N,5-N-diphenylpyrazole-3,5-diamine?
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-N,5-N-diphenylpyrazole-3,5-diamine has a molecular weight of 448.53 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3-N,5-N-diphenylpyrazole-3,5-diamine is sourced from PubChem (CID 121238468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).