(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-6-[2-(sulfamoylamino)ethyl]-1,3-oxazinane

C26H26F3N3O4S — CID 53473393

IUPAC(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-6-[2-(sulfamoylamino)ethyl]-1,3-oxazinane
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCNS(N)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C26H26F3N3O4S/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)32-15-13-26(36-25(32)33,12-14-31-37(30,34)35)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3,(H2,30,34,35)/t17-,26+/m0/s1
InChIKeyJYUZCHJMXCOJJR-MRDQGFSESA-N
MW533.57 g/mol
LogP4.75
Rot. Bonds8

About (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-6-[2-(sulfamoylamino)ethyl]-1,3-oxazinane

(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-6-[2-(sulfamoylamino)ethyl]-1,3-oxazinane (PubChem CID 53473393) has the molecular formula C26H26F3N3O4S and a molecular weight of 533.57 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-6-[2-(sulfamoylamino)ethyl]-1,3-oxazinane.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-6-[2-(sulfamoylamino)ethyl]-1,3-oxazinane
PubChem CID53473393
Molecular FormulaC26H26F3N3O4S
Molecular Weight533.57 g/mol
Exact Mass533.16
IUPAC Name(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-6-[2-(sulfamoylamino)ethyl]-1,3-oxazinane
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCNS(N)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C26H26F3N3O4S/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)32-15-13-26(36-25(32)33,12-14-31-37(30,34)35)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3,(H2,30,34,35)/t17-,26+/m0/s1
InChIKeyJYUZCHJMXCOJJR-MRDQGFSESA-N
XLogP4.75
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.57
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-6-[2-(sulfamoylamino)ethyl]-1,3-oxazinane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-6-[2-(sulfamoylamino)ethyl]-1,3-oxazinane?
The IUPAC name of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-6-[2-(sulfamoylamino)ethyl]-1,3-oxazinane (CID 53473393) is (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-6-[2-(sulfamoylamino)ethyl]-1,3-oxazinane.
What is the SMILES notation for (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-6-[2-(sulfamoylamino)ethyl]-1,3-oxazinane?
The canonical SMILES for (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-6-[2-(sulfamoylamino)ethyl]-1,3-oxazinane is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCNS(N)(=O)=O)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-6-[2-(sulfamoylamino)ethyl]-1,3-oxazinane?
The InChIKey is JYUZCHJMXCOJJR-MRDQGFSESA-N. The full InChI is InChI=1S/C26H26F3N3O4S/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)32-15-13-26(36-25(32)33,12-14-31-37(30,34)35)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3,(H2,30,34,35)/t17-,26+/m0/s1.
What are the key properties of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-6-[2-(sulfamoylamino)ethyl]-1,3-oxazinane?
(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-6-[2-(sulfamoylamino)ethyl]-1,3-oxazinane has a molecular weight of 533.57 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-6-[2-(sulfamoylamino)ethyl]-1,3-oxazinane is sourced from PubChem (CID 53473393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).