N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide

C20H15N5O2S2 — CID 22206859

IUPACN-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1ccn(Cc2cccc3ccccc23)n1)c1cccc2nsnc12
InChIInChI=1S/C20H15N5O2S2/c26-29(27,18-10-4-9-17-20(18)23-28-22-17)24-19-11-12-25(21-19)13-15-7-3-6-14-5-1-2-8-16(14)15/h1-12H,13H2,(H,21,24)
InChIKeyIFZUMJWNMKJQTL-UHFFFAOYSA-N
MW421.51 g/mol
LogP3.89
Rot. Bonds5

About N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 22206859) has the molecular formula C20H15N5O2S2 and a molecular weight of 421.51 g/mol. Its IUPAC name is N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID22206859
Molecular FormulaC20H15N5O2S2
Molecular Weight421.51 g/mol
Exact Mass421.07
IUPAC NameN-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1ccn(Cc2cccc3ccccc23)n1)c1cccc2nsnc12
InChIInChI=1S/C20H15N5O2S2/c26-29(27,18-10-4-9-17-20(18)23-28-22-17)24-19-11-12-25(21-19)13-15-7-3-6-14-5-1-2-8-16(14)15/h1-12H,13H2,(H,21,24)
InChIKeyIFZUMJWNMKJQTL-UHFFFAOYSA-N
XLogP3.89
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methoxy-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzenesulfonamide
CID 17022744
4-ethyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzenesulfonamide
CID 22206833
3,4-difluoro-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]benzenesulfonamide
CID 22206847
1-ethyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]pyrazole-4-sulfonamide
CID 22206862
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)naphthalene-1-carboxylic acid
CID 10000157
N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]acetamide
CID 19398605
N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2-phenylacetamide
CID 19394819
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22202444
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]quinoline-8-sulfonamide
CID 22201715
N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
N-(1-ethyl-3-methylpyrazol-4-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22209256
N-[2-(1H-indol-3-yl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 2823180

Frequently Asked Questions

What is the IUPAC name of N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 22206859) is N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide is O=S(=O)(Nc1ccn(Cc2cccc3ccccc23)n1)c1cccc2nsnc12.
What is the InChIKey of N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is IFZUMJWNMKJQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O2S2/c26-29(27,18-10-4-9-17-20(18)23-28-22-17)24-19-11-12-25(21-19)13-15-7-3-6-14-5-1-2-8-16(14)15/h1-12H,13H2,(H,21,24).
What are the key properties of N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 421.51 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 22206859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).