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

C21H17ClF2N4O3S2 — CID 68837551

IUPAC5-chloro-N-[(2,4-difluorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
SMILESCN(Cc1ccc(F)cc1F)C(=O)c1cc(Cl)ccc1NS(=O)(=O)C1=CC=CN2SNC=C12
InChIInChI=1S/C21H17ClF2N4O3S2/c1-27(12-13-4-6-15(23)10-17(13)24)21(29)16-9-14(22)5-7-18(16)26-33(30,31)20-3-2-8-28-19(20)11-25-32-28/h2-11,25-26H,12H2,1H3
InChIKeyFFLMSLTWOKTJFX-UHFFFAOYSA-N
MW510.98 g/mol
LogP4.35
Rot. Bonds6

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

5-chloro-N-[(2,4-difluorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide (PubChem CID 68837551) has the molecular formula C21H17ClF2N4O3S2 and a molecular weight of 510.98 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-difluorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide.

Molecular Properties

Compound Name5-chloro-N-[(2,4-difluorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
PubChem CID68837551
Molecular FormulaC21H17ClF2N4O3S2
Molecular Weight510.98 g/mol
Exact Mass510.04
IUPAC Name5-chloro-N-[(2,4-difluorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
SMILESCN(Cc1ccc(F)cc1F)C(=O)c1cc(Cl)ccc1NS(=O)(=O)C1=CC=CN2SNC=C12
InChIInChI=1S/C21H17ClF2N4O3S2/c1-27(12-13-4-6-15(23)10-17(13)24)21(29)16-9-14(22)5-7-18(16)26-33(30,31)20-3-2-8-28-19(20)11-25-32-28/h2-11,25-26H,12H2,1H3
InChIKeyFFLMSLTWOKTJFX-UHFFFAOYSA-N
XLogP4.35
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.98
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[(2,4-dichlorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68830030
N-benzyl-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68835973
4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68830042
4-chloro-N-methyl-N-(2-pyridin-2-ylethyl)-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68770338
N-[(2-bromophenyl)methyl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68834101
4-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)-N-[(2,4,6-trichlorophenyl)methyl]benzamide
CID 68830473
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
4-bromo-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68835324
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
N-[(2,4-difluorophenyl)methyl]-2,3-difluoro-N-methylbenzamide
CID 62649068
2-amino-N-[(2,4-difluorophenyl)methyl]-4-fluoro-N-methylbenzamide
CID 62072492
1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 55871766

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-difluorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
The IUPAC name of 5-chloro-N-[(2,4-difluorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide (CID 68837551) is 5-chloro-N-[(2,4-difluorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide.
What is the SMILES notation for 5-chloro-N-[(2,4-difluorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
The canonical SMILES for 5-chloro-N-[(2,4-difluorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide is CN(Cc1ccc(F)cc1F)C(=O)c1cc(Cl)ccc1NS(=O)(=O)C1=CC=CN2SNC=C12.
What is the InChIKey of 5-chloro-N-[(2,4-difluorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
The InChIKey is FFLMSLTWOKTJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O3S2/c1-27(12-13-4-6-15(23)10-17(13)24)21(29)16-9-14(22)5-7-18(16)26-33(30,31)20-3-2-8-28-19(20)11-25-32-28/h2-11,25-26H,12H2,1H3.
What are the key properties of 5-chloro-N-[(2,4-difluorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
5-chloro-N-[(2,4-difluorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide has a molecular weight of 510.98 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,4-difluorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide is sourced from PubChem (CID 68837551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).