N-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]propane-2-sulfonamide

C23H22F3N3O5S — CID 11856569

IUPACN-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC[C@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1
InChIInChI=1S/C23H22F3N3O5S/c1-13(2)35(32,33)27-11-16-12-29(22(31)34-16)15-8-7-14-9-20(28-21(30)18(14)10-15)17-5-3-4-6-19(17)23(24,25)26/h3-10,13,16,27H,11-12H2,1-2H3,(H,28,30)/t16-/m0/s1
InChIKeyUIGWEONVLRSEAS-INIZCTEOSA-N
MW509.51 g/mol
LogP3.87
Rot. Bonds6

About N-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]propane-2-sulfonamide

N-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]propane-2-sulfonamide (PubChem CID 11856569) has the molecular formula C23H22F3N3O5S and a molecular weight of 509.51 g/mol. Its IUPAC name is N-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]propane-2-sulfonamide
PubChem CID11856569
Molecular FormulaC23H22F3N3O5S
Molecular Weight509.51 g/mol
Exact Mass509.12
IUPAC NameN-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC[C@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1
InChIInChI=1S/C23H22F3N3O5S/c1-13(2)35(32,33)27-11-16-12-29(22(31)34-16)15-8-7-14-9-20(28-21(30)18(14)10-15)17-5-3-4-6-19(17)23(24,25)26/h3-10,13,16,27H,11-12H2,1-2H3,(H,28,30)/t16-/m0/s1
InChIKeyUIGWEONVLRSEAS-INIZCTEOSA-N
XLogP3.87
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]propane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]propane-2-sulfonamide?
The IUPAC name of N-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]propane-2-sulfonamide (CID 11856569) is N-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]propane-2-sulfonamide.
What is the SMILES notation for N-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]propane-2-sulfonamide?
The canonical SMILES for N-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NC[C@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.
What is the InChIKey of N-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]propane-2-sulfonamide?
The InChIKey is UIGWEONVLRSEAS-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22F3N3O5S/c1-13(2)35(32,33)27-11-16-12-29(22(31)34-16)15-8-7-14-9-20(28-21(30)18(14)10-15)17-5-3-4-6-19(17)23(24,25)26/h3-10,13,16,27H,11-12H2,1-2H3,(H,28,30)/t16-/m0/s1.
What are the key properties of N-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]propane-2-sulfonamide?
N-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]propane-2-sulfonamide has a molecular weight of 509.51 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]propane-2-sulfonamide is sourced from PubChem (CID 11856569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).