Tas1553

C20H20ClFN4O5S — CID 132203319

IUPAC5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzamide
SMILESCC1=C(C(=C(C=C1)F)[C@@H](C)[C@@H](C2=NNC(=O)O2)NS(=O)(=O)C3=C(C=C(C=C3)Cl)C(=O)N)C
InChIInChI=1S/C20H20ClFN4O5S/c1-9-4-6-14(22)16(10(9)2)11(3)17(19-24-25-20(28)31-19)26-32(29,30)15-7-5-12(21)8-13(15)18(23)27/h4-8,11,17,26H,1-3H3,(H2,23,27)(H,25,28)/t11-,17+/m1/s1
InChIKeyDUYRWEBTZNUILI-DIFFPNOSSA-N
MW482.90 g/mol
LogP3.10
Rot. Bonds7

About Tas1553

Tas1553 (PubChem CID 132203319) has the molecular formula C20H20ClFN4O5S and a molecular weight of 482.90 g/mol. Its IUPAC name is 5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzamide.

Molecular Properties

Compound NameTas1553
PubChem CID132203319
Molecular FormulaC20H20ClFN4O5S
Molecular Weight482.90 g/mol
Exact Mass482.08
IUPAC Name5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzamide
SMILESCC1=C(C(=C(C=C1)F)[C@@H](C)[C@@H](C2=NNC(=O)O2)NS(=O)(=O)C3=C(C=C(C=C3)Cl)C(=O)N)C
InChIInChI=1S/C20H20ClFN4O5S/c1-9-4-6-14(22)16(10(9)2)11(3)17(19-24-25-20(28)31-19)26-32(29,30)15-7-5-12(21)8-13(15)18(23)27/h4-8,11,17,26H,1-3H3,(H2,23,27)(H,25,28)/t11-,17+/m1/s1
InChIKeyDUYRWEBTZNUILI-DIFFPNOSSA-N
XLogP3.10
TPSA148.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity867

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.90
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

US10889555, Example 256
CID 132203153
US10889555, Example 258
CID 132203154
US10889555, Example 257
CID 132203155
US10889555, Example 277
CID 132203162
US10889555, Example 6
CID 132203207
US10889555, Example 9
CID 132203208
US10889555, Example 10
CID 132203209
US10889555, Example 7
CID 132203211
US10889555, Example 23
CID 132203212
US10889555, Example 21
CID 132203214
US10889555, Example 22
CID 132203215
US10889555, Example 25
CID 132203216

Frequently Asked Questions

What is the IUPAC name of Tas1553?
The IUPAC name of Tas1553 (CID 132203319) is 5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzamide.
What is the SMILES notation for Tas1553?
The canonical SMILES for Tas1553 is CC1=C(C(=C(C=C1)F)[C@@H](C)[C@@H](C2=NNC(=O)O2)NS(=O)(=O)C3=C(C=C(C=C3)Cl)C(=O)N)C.
What is the InChIKey of Tas1553?
The InChIKey is DUYRWEBTZNUILI-DIFFPNOSSA-N. The full InChI is InChI=1S/C20H20ClFN4O5S/c1-9-4-6-14(22)16(10(9)2)11(3)17(19-24-25-20(28)31-19)26-32(29,30)15-7-5-12(21)8-13(15)18(23)27/h4-8,11,17,26H,1-3H3,(H2,23,27)(H,25,28)/t11-,17+/m1/s1.
What are the key properties of Tas1553?
Tas1553 has a molecular weight of 482.90 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Tas1553 is sourced from PubChem (CID 132203319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).