2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2-methylphenyl)methyl]benzamide

C21H17ClN4O3S2 — CID 58906281

IUPAC2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2-methylphenyl)methyl]benzamide
SMILESCc1ccccc1CNC(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C21H17ClN4O3S2/c1-13-5-2-3-6-14(13)12-23-21(27)16-10-9-15(22)11-18(16)26-31(28,29)19-8-4-7-17-20(19)25-30-24-17/h2-11,26H,12H2,1H3,(H,23,27)
InChIKeyJUQCZKWGGYXPGF-UHFFFAOYSA-N
MW472.98 g/mol
LogP4.38
Rot. Bonds6

About 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2-methylphenyl)methyl]benzamide

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2-methylphenyl)methyl]benzamide (PubChem CID 58906281) has the molecular formula C21H17ClN4O3S2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2-methylphenyl)methyl]benzamide
PubChem CID58906281
Molecular FormulaC21H17ClN4O3S2
Molecular Weight472.98 g/mol
Exact Mass472.04
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2-methylphenyl)methyl]benzamide
SMILESCc1ccccc1CNC(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C21H17ClN4O3S2/c1-13-5-2-3-6-14(13)12-23-21(27)16-10-9-15(22)11-18(16)26-31(28,29)19-8-4-7-17-20(19)25-30-24-17/h2-11,26H,12H2,1H3,(H,23,27)
InChIKeyJUQCZKWGGYXPGF-UHFFFAOYSA-N
XLogP4.38
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 54.38
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-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 25014170
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2,4-difluorophenyl)methyl]benzamide
CID 11167847
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide
CID 58906279
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2,2-bis(4-chlorophenyl)ethyl]-4-chlorobenzamide
CID 11534594
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodo-N-methylbenzamide
CID 11388059
N-(2-amino-5-chlorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343945
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(3,4-dichlorophenyl)propyl]-4-iodobenzamide
CID 11707278
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide
CID 11549073
4-chloro-2-hydroxy-N-[(2-methylphenyl)methyl]benzamide
CID 54941047
N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate
CID 22775148
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide
CID 141141164

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2-methylphenyl)methyl]benzamide?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2-methylphenyl)methyl]benzamide (CID 58906281) is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2-methylphenyl)methyl]benzamide.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2-methylphenyl)methyl]benzamide?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2-methylphenyl)methyl]benzamide is Cc1ccccc1CNC(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2-methylphenyl)methyl]benzamide?
The InChIKey is JUQCZKWGGYXPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S2/c1-13-5-2-3-6-14(13)12-23-21(27)16-10-9-15(22)11-18(16)26-31(28,29)19-8-4-7-17-20(19)25-30-24-17/h2-11,26H,12H2,1H3,(H,23,27).
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2-methylphenyl)methyl]benzamide?
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2-methylphenyl)methyl]benzamide has a molecular weight of 472.98 g/mol, XLogP of 4.38, 6 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)-4-chloro-N-[(2-methylphenyl)methyl]benzamide is sourced from PubChem (CID 58906281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).