N-[(3,4-diethoxyphenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide

C17H19N3O4S2 — CID 22206227

IUPACN-[(3,4-diethoxyphenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCCOc1ccc(CNS(=O)(=O)c2cccc3nsnc23)cc1OCC
InChIInChI=1S/C17H19N3O4S2/c1-3-23-14-9-8-12(10-15(14)24-4-2)11-18-26(21,22)16-7-5-6-13-17(16)20-25-19-13/h5-10,18H,3-4,11H2,1-2H3
InChIKeyBBSWWKAYVHJRPW-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.97
Rot. Bonds8

About N-[(3,4-diethoxyphenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[(3,4-diethoxyphenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 22206227) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[(3,4-diethoxyphenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(3,4-diethoxyphenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID22206227
Molecular FormulaC17H19N3O4S2
Molecular Weight393.49 g/mol
Exact Mass393.08
IUPAC NameN-[(3,4-diethoxyphenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCCOc1ccc(CNS(=O)(=O)c2cccc3nsnc23)cc1OCC
InChIInChI=1S/C17H19N3O4S2/c1-3-23-14-9-8-12(10-15(14)24-4-2)11-18-26(21,22)16-7-5-6-13-17(16)20-25-19-13/h5-10,18H,3-4,11H2,1-2H3
InChIKeyBBSWWKAYVHJRPW-UHFFFAOYSA-N
XLogP2.97
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-diethoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 22206214
N-[(3,4-diethoxyphenyl)methyl]quinoline-8-sulfonamide
CID 22206219
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 71890485
4-[(2,1,3-benzothiadiazol-4-ylsulfonylamino)methyl]-N-ethylbenzamide
CID 55905079
N-[[4-(difluoromethoxy)phenyl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 43025858
N-[(3,4-dimethoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 22203272
N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 62657997
N-[(5-cyclopropyl-3-pyridinyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 122246938
2,1,3-benzothiadiazol-4-ylsulfonyl-(2,5-diethoxyphenyl)azanide
CID 4568733
N-[(3,4-diethoxyphenyl)methyl]-4-ethoxybenzenesulfonamide
CID 22206196
N-[(2-bromophenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 61413865
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2-ethoxyphenyl)-3-methylbutanamide
CID 20862203

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 22206227) is N-[(3,4-diethoxyphenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[(3,4-diethoxyphenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[(3,4-diethoxyphenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide is CCOc1ccc(CNS(=O)(=O)c2cccc3nsnc23)cc1OCC.
What is the InChIKey of N-[(3,4-diethoxyphenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is BBSWWKAYVHJRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S2/c1-3-23-14-9-8-12(10-15(14)24-4-2)11-18-26(21,22)16-7-5-6-13-17(16)20-25-19-13/h5-10,18H,3-4,11H2,1-2H3.
What are the key properties of N-[(3,4-diethoxyphenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[(3,4-diethoxyphenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 393.49 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-diethoxyphenyl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 22206227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).