4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide

C22H20F2N4O3S2 — CID 68830042

IUPAC4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
SMILESCC(c1ccc(F)cc1)N(C)C(=O)c1ccc(F)cc1NS(=O)(=O)C1=CC=CN2SNC=C12
InChIInChI=1S/C22H20F2N4O3S2/c1-14(15-5-7-16(23)8-6-15)27(2)22(29)18-10-9-17(24)12-19(18)26-33(30,31)21-4-3-11-28-20(21)13-25-32-28/h3-14,25-26H,1-2H3
InChIKeyDPUWPDUVEKWKIA-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.26
Rot. Bonds6

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

4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide (PubChem CID 68830042) has the molecular formula C22H20F2N4O3S2 and a molecular weight of 490.56 g/mol. Its IUPAC name is 4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
PubChem CID68830042
Molecular FormulaC22H20F2N4O3S2
Molecular Weight490.56 g/mol
Exact Mass490.09
IUPAC Name4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
SMILESCC(c1ccc(F)cc1)N(C)C(=O)c1ccc(F)cc1NS(=O)(=O)C1=CC=CN2SNC=C12
InChIInChI=1S/C22H20F2N4O3S2/c1-14(15-5-7-16(23)8-6-15)27(2)22(29)18-10-9-17(24)12-19(18)26-33(30,31)21-4-3-11-28-20(21)13-25-32-28/h3-14,25-26H,1-2H3
InChIKeyDPUWPDUVEKWKIA-UHFFFAOYSA-N
XLogP4.26
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.26
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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
The IUPAC name of 4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide (CID 68830042) is 4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide.
What is the SMILES notation for 4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
The canonical SMILES for 4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide is CC(c1ccc(F)cc1)N(C)C(=O)c1ccc(F)cc1NS(=O)(=O)C1=CC=CN2SNC=C12.
What is the InChIKey of 4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
The InChIKey is DPUWPDUVEKWKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3S2/c1-14(15-5-7-16(23)8-6-15)27(2)22(29)18-10-9-17(24)12-19(18)26-33(30,31)21-4-3-11-28-20(21)13-25-32-28/h3-14,25-26H,1-2H3.
What are the key properties of 4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide?
4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide has a molecular weight of 490.56 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide is sourced from PubChem (CID 68830042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).