N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide

C21H21F4N3O5S — CID 71652889

IUPACN-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C1O[C@@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C21H21F4N3O5S/c22-18-11-15(3-6-19(18)27-7-9-32-10-8-27)28-13-16(33-20(28)29)12-26-34(30,31)17-4-1-14(2-5-17)21(23,24)25/h1-6,11,16,26H,7-10,12-13H2/t16-/m0/s1
InChIKeyAEMPCUZPILTLMI-INIZCTEOSA-N
MW503.47 g/mol
LogP2.98
Rot. Bonds6

About N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide

N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 71652889) has the molecular formula C21H21F4N3O5S and a molecular weight of 503.47 g/mol. Its IUPAC name is N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID71652889
Molecular FormulaC21H21F4N3O5S
Molecular Weight503.47 g/mol
Exact Mass503.11
IUPAC NameN-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C1O[C@@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C21H21F4N3O5S/c22-18-11-15(3-6-19(18)27-7-9-32-10-8-27)28-13-16(33-20(28)29)12-26-34(30,31)17-4-1-14(2-5-17)21(23,24)25/h1-6,11,16,26H,7-10,12-13H2/t16-/m0/s1
InChIKeyAEMPCUZPILTLMI-INIZCTEOSA-N
XLogP2.98
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 71652889) is N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide is O=C1O[C@@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1c1ccc(N2CCOCC2)c(F)c1.
What is the InChIKey of N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is AEMPCUZPILTLMI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21F4N3O5S/c22-18-11-15(3-6-19(18)27-7-9-32-10-8-27)28-13-16(33-20(28)29)12-26-34(30,31)17-4-1-14(2-5-17)21(23,24)25/h1-6,11,16,26H,7-10,12-13H2/t16-/m0/s1.
What are the key properties of N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 503.47 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71652889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).