2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide

C20H13Cl2IN4O3S2 — CID 58906279

IUPAC2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C20H13Cl2IN4O3S2/c21-12-5-4-11(15(22)8-12)10-24-20(28)14-7-6-13(23)9-17(14)27-32(29,30)18-3-1-2-16-19(18)26-31-25-16/h1-9,27H,10H2,(H,24,28)
InChIKeyMTUMKDFIJQIVRS-UHFFFAOYSA-N
MW619.29 g/mol
LogP5.33
Rot. Bonds6

About 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide (PubChem CID 58906279) has the molecular formula C20H13Cl2IN4O3S2 and a molecular weight of 619.29 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide
PubChem CID58906279
Molecular FormulaC20H13Cl2IN4O3S2
Molecular Weight619.29 g/mol
Exact Mass617.89
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C20H13Cl2IN4O3S2/c21-12-5-4-11(15(22)8-12)10-24-20(28)14-7-6-13(23)9-17(14)27-32(29,30)18-3-1-2-16-19(18)26-31-25-16/h1-9,27H,10H2,(H,24,28)
InChIKeyMTUMKDFIJQIVRS-UHFFFAOYSA-N
XLogP5.33
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.29
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodo-N-methylbenzamide
CID 11388059
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2,4-difluorophenyl)methyl]benzamide
CID 11167847
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2-methylphenyl)methyl]benzamide
CID 58906281
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 25014170
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(3,4-dichlorophenyl)propyl]-4-iodobenzamide
CID 11707278
N-[2-(2,4-dichlorophenyl)ethyl]-4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 69435405
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)-4-iodobenzamide
CID 141141164
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide
CID 11549073
(2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzoyl]amino]-3-(3-bromo-4-chlorophenyl)propanoic acid
CID 11693350
N-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 11353036
N-(2-amino-5-chlorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343945

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide (CID 58906279) is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide is O=C(NCc1ccc(Cl)cc1Cl)c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide?
The InChIKey is MTUMKDFIJQIVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2IN4O3S2/c21-12-5-4-11(15(22)8-12)10-24-20(28)14-7-6-13(23)9-17(14)27-32(29,30)18-3-1-2-16-19(18)26-31-25-16/h1-9,27H,10H2,(H,24,28).
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide?
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide has a molecular weight of 619.29 g/mol, XLogP of 5.33, 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)-N-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide is sourced from PubChem (CID 58906279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).