2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)naphthalene-1-carboxylic acid

C17H11N3O4S2 — CID 10000157

IUPAC2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)naphthalene-1-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2cccc3nsnc23)ccc2ccccc12
InChIInChI=1S/C17H11N3O4S2/c21-17(22)15-11-5-2-1-4-10(11)8-9-12(15)20-26(23,24)14-7-3-6-13-16(14)19-25-18-13/h1-9,20H,(H,21,22)
InChIKeyFPFMUSINIVWZNS-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.34
Rot. Bonds4

About 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)naphthalene-1-carboxylic acid

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)naphthalene-1-carboxylic acid (PubChem CID 10000157) has the molecular formula C17H11N3O4S2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)naphthalene-1-carboxylic acid
PubChem CID10000157
Molecular FormulaC17H11N3O4S2
Molecular Weight385.43 g/mol
Exact Mass385.02
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)naphthalene-1-carboxylic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2cccc3nsnc23)ccc2ccccc12
InChIInChI=1S/C17H11N3O4S2/c21-17(22)15-11-5-2-1-4-10(11)8-9-12(15)20-26(23,24)14-7-3-6-13-16(14)19-25-18-13/h1-9,20H,(H,21,22)
InChIKeyFPFMUSINIVWZNS-UHFFFAOYSA-N
XLogP3.34
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(3,3-dimethylbutylamino)phenyl]sulfonylamino]naphthalene-1-carboxylic acid
CID 68864170
ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate
CID 22775148
N-(2-methylsulfanylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 22775212
2-[[2-(2-propan-2-yloxyethylamino)phenyl]sulfonylamino]naphthalene-1-carboxylic acid
CID 68864527
6-(naphthalen-1-ylsulfonylamino)-1H-indole-7-carboxylic acid
CID 68865000
N-[2-(difluoromethoxy)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 8933439
N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 22206859
2-[(4-chlorophenyl)sulfonylamino]naphthalene-1-carboxylic acid
CID 10044144
N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide
CID 141141164
5-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-chloro-N-[3-chloro-4-(1-chloronaphthalen-2-yl)oxyphenyl]benzamide
CID 3373249
N-(4-acetylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3621069

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)naphthalene-1-carboxylic acid?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)naphthalene-1-carboxylic acid (CID 10000157) is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)naphthalene-1-carboxylic acid.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)naphthalene-1-carboxylic acid?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)naphthalene-1-carboxylic acid is O=C(O)c1c(NS(=O)(=O)c2cccc3nsnc23)ccc2ccccc12.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)naphthalene-1-carboxylic acid?
The InChIKey is FPFMUSINIVWZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O4S2/c21-17(22)15-11-5-2-1-4-10(11)8-9-12(15)20-26(23,24)14-7-3-6-13-16(14)19-25-18-13/h1-9,20H,(H,21,22).
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)naphthalene-1-carboxylic acid?
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)naphthalene-1-carboxylic acid has a molecular weight of 385.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)naphthalene-1-carboxylic acid is sourced from PubChem (CID 10000157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).