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

C20H14Cl2N4O3S2 — CID 25014170

IUPAC2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide
SMILESO=C(NCc1ccc(Cl)cc1)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C20H14Cl2N4O3S2/c21-13-6-4-12(5-7-13)11-23-20(27)15-9-8-14(22)10-17(15)26-31(28,29)18-3-1-2-16-19(18)25-30-24-16/h1-10,26H,11H2,(H,23,27)
InChIKeyRLLJWCMENGJOIY-UHFFFAOYSA-N
MW493.40 g/mol
LogP4.73
Rot. Bonds6

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

2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide (PubChem CID 25014170) has the molecular formula C20H14Cl2N4O3S2 and a molecular weight of 493.40 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide
PubChem CID25014170
Molecular FormulaC20H14Cl2N4O3S2
Molecular Weight493.40 g/mol
Exact Mass491.99
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide
SMILESO=C(NCc1ccc(Cl)cc1)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C20H14Cl2N4O3S2/c21-13-6-4-12(5-7-13)11-23-20(27)15-9-8-14(22)10-17(15)26-31(28,29)18-3-1-2-16-19(18)25-30-24-16/h1-10,26H,11H2,(H,23,27)
InChIKeyRLLJWCMENGJOIY-UHFFFAOYSA-N
XLogP4.73
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide (CID 25014170) is 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide is O=C(NCc1ccc(Cl)cc1)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide?
The InChIKey is RLLJWCMENGJOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4O3S2/c21-13-6-4-12(5-7-13)11-23-20(27)15-9-8-14(22)10-17(15)26-31(28,29)18-3-1-2-16-19(18)25-30-24-16/h1-10,26H,11H2,(H,23,27).
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide?
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide has a molecular weight of 493.40 g/mol, XLogP of 4.73, 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-[(4-chlorophenyl)methyl]benzamide is sourced from PubChem (CID 25014170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).