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

C21H15Cl2IN4O3S2 — CID 11388059

IUPAC2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodo-N-methylbenzamide
SMILESCN(Cc1ccc(Cl)cc1Cl)C(=O)c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C21H15Cl2IN4O3S2/c1-28(11-12-5-6-13(22)9-16(12)23)21(29)15-8-7-14(24)10-18(15)27-33(30,31)19-4-2-3-17-20(19)26-32-25-17/h2-10,27H,11H2,1H3
InChIKeyHIFTWELEAUDLGD-UHFFFAOYSA-N
MW633.32 g/mol
LogP5.68
Rot. Bonds6

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

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodo-N-methylbenzamide (PubChem CID 11388059) has the molecular formula C21H15Cl2IN4O3S2 and a molecular weight of 633.32 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodo-N-methylbenzamide.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodo-N-methylbenzamide
PubChem CID11388059
Molecular FormulaC21H15Cl2IN4O3S2
Molecular Weight633.32 g/mol
Exact Mass631.90
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodo-N-methylbenzamide
SMILESCN(Cc1ccc(Cl)cc1Cl)C(=O)c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C21H15Cl2IN4O3S2/c1-28(11-12-5-6-13(22)9-16(12)23)21(29)15-8-7-14(24)10-18(15)27-33(30,31)19-4-2-3-17-20(19)26-32-25-17/h2-10,27H,11H2,1H3
InChIKeyHIFTWELEAUDLGD-UHFFFAOYSA-N
XLogP5.68
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.32
LogP ≤ 55.68
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodo-N-methylbenzamide?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodo-N-methylbenzamide (CID 11388059) is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodo-N-methylbenzamide.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodo-N-methylbenzamide?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodo-N-methylbenzamide is CN(Cc1ccc(Cl)cc1Cl)C(=O)c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodo-N-methylbenzamide?
The InChIKey is HIFTWELEAUDLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2IN4O3S2/c1-28(11-12-5-6-13(22)9-16(12)23)21(29)15-8-7-14(24)10-18(15)27-33(30,31)19-4-2-3-17-20(19)26-32-25-17/h2-10,27H,11H2,1H3.
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodo-N-methylbenzamide?
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodo-N-methylbenzamide has a molecular weight of 633.32 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 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-iodo-N-methylbenzamide is sourced from PubChem (CID 11388059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).