4-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)-N-[(2,4,6-trichlorophenyl)methyl]benzamide

C21H17Cl3N4O3S2 — CID 68830473

IUPAC4-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)-N-[(2,4,6-trichlorophenyl)methyl]benzamide
SMILESCc1ccc(C(=O)NCc2c(Cl)cc(Cl)cc2Cl)c(NS(=O)(=O)C2=CC=CN3SNC=C23)c1
InChIInChI=1S/C21H17Cl3N4O3S2/c1-12-4-5-14(21(29)25-10-15-16(23)8-13(22)9-17(15)24)18(7-12)27-33(30,31)20-3-2-6-28-19(20)11-26-32-28/h2-9,11,26-27H,10H2,1H3,(H,25,29)
InChIKeyXAAAOUCGJBGGPH-UHFFFAOYSA-N
MW543.89 g/mol
LogP5.35
Rot. Bonds6

About 4-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)-N-[(2,4,6-trichlorophenyl)methyl]benzamide

4-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)-N-[(2,4,6-trichlorophenyl)methyl]benzamide (PubChem CID 68830473) has the molecular formula C21H17Cl3N4O3S2 and a molecular weight of 543.89 g/mol. Its IUPAC name is 4-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)-N-[(2,4,6-trichlorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)-N-[(2,4,6-trichlorophenyl)methyl]benzamide
PubChem CID68830473
Molecular FormulaC21H17Cl3N4O3S2
Molecular Weight543.89 g/mol
Exact Mass541.98
IUPAC Name4-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)-N-[(2,4,6-trichlorophenyl)methyl]benzamide
SMILESCc1ccc(C(=O)NCc2c(Cl)cc(Cl)cc2Cl)c(NS(=O)(=O)C2=CC=CN3SNC=C23)c1
InChIInChI=1S/C21H17Cl3N4O3S2/c1-12-4-5-14(21(29)25-10-15-16(23)8-13(22)9-17(15)24)18(7-12)27-33(30,31)20-3-2-6-28-19(20)11-26-32-28/h2-9,11,26-27H,10H2,1H3,(H,25,29)
InChIKeyXAAAOUCGJBGGPH-UHFFFAOYSA-N
XLogP5.35
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.89
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromophenyl)methyl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68834101
4-bromo-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68835324
5-chloro-N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68830030
4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68774605
N-[1-(3-bromophenyl)-1-hydroxypropan-2-yl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68768665
4-chloro-N-methyl-N-(2-pyridin-2-ylethyl)-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68770338
5-chloro-N-[(2,4-difluorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68837551
(2S)-3-(4-chloro-3-iodophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid
CID 68773451
4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68830042
N-[(2,4-dichlorophenyl)methyl]-2,4-dimethylbenzamide
CID 2446682
N-[(2,4-dichlorophenyl)methyl]-3-[(2,5-dimethylphenyl)sulfamoyl]-4-methylbenzamide
CID 126415166
4-chloro-N-[(2,4,6-trichlorophenyl)methyl]benzamide
CID 91449149

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)-N-[(2,4,6-trichlorophenyl)methyl]benzamide?
The IUPAC name of 4-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)-N-[(2,4,6-trichlorophenyl)methyl]benzamide (CID 68830473) is 4-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)-N-[(2,4,6-trichlorophenyl)methyl]benzamide.
What is the SMILES notation for 4-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)-N-[(2,4,6-trichlorophenyl)methyl]benzamide?
The canonical SMILES for 4-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)-N-[(2,4,6-trichlorophenyl)methyl]benzamide is Cc1ccc(C(=O)NCc2c(Cl)cc(Cl)cc2Cl)c(NS(=O)(=O)C2=CC=CN3SNC=C23)c1.
What is the InChIKey of 4-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)-N-[(2,4,6-trichlorophenyl)methyl]benzamide?
The InChIKey is XAAAOUCGJBGGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N4O3S2/c1-12-4-5-14(21(29)25-10-15-16(23)8-13(22)9-17(15)24)18(7-12)27-33(30,31)20-3-2-6-28-19(20)11-26-32-28/h2-9,11,26-27H,10H2,1H3,(H,25,29).
What are the key properties of 4-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)-N-[(2,4,6-trichlorophenyl)methyl]benzamide?
4-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)-N-[(2,4,6-trichlorophenyl)methyl]benzamide has a molecular weight of 543.89 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)-N-[(2,4,6-trichlorophenyl)methyl]benzamide is sourced from PubChem (CID 68830473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).