(3S,4R)-9-fluoro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C15H14FNO3S — CID 51359647

IUPAC(3S,4R)-9-fluoro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC[C@@H]1NS(=O)(=O)c2c(F)cccc2O[C@@H]1c1ccccc1
InChIInChI=1S/C15H14FNO3S/c1-10-14(11-6-3-2-4-7-11)20-13-9-5-8-12(16)15(13)21(18,19)17-10/h2-10,14,17H,1H3/t10-,14-/m0/s1
InChIKeyAAYIUDHGYIBRMT-HZMBPMFUSA-N
MW307.35 g/mol
LogP2.63
Rot. Bonds1

About (3S,4R)-9-fluoro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

(3S,4R)-9-fluoro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 51359647) has the molecular formula C15H14FNO3S and a molecular weight of 307.35 g/mol. Its IUPAC name is (3S,4R)-9-fluoro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-9-fluoro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID51359647
Molecular FormulaC15H14FNO3S
Molecular Weight307.35 g/mol
Exact Mass307.07
IUPAC Name(3S,4R)-9-fluoro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC[C@@H]1NS(=O)(=O)c2c(F)cccc2O[C@@H]1c1ccccc1
InChIInChI=1S/C15H14FNO3S/c1-10-14(11-6-3-2-4-7-11)20-13-9-5-8-12(16)15(13)21(18,19)17-10/h2-10,14,17H,1H3/t10-,14-/m0/s1
InChIKeyAAYIUDHGYIBRMT-HZMBPMFUSA-N
XLogP2.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-9-fluoro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide 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 (3S,4R)-9-fluoro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of (3S,4R)-9-fluoro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 51359647) is (3S,4R)-9-fluoro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for (3S,4R)-9-fluoro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for (3S,4R)-9-fluoro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is C[C@@H]1NS(=O)(=O)c2c(F)cccc2O[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-9-fluoro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is AAYIUDHGYIBRMT-HZMBPMFUSA-N. The full InChI is InChI=1S/C15H14FNO3S/c1-10-14(11-6-3-2-4-7-11)20-13-9-5-8-12(16)15(13)21(18,19)17-10/h2-10,14,17H,1H3/t10-,14-/m0/s1.
What are the key properties of (3S,4R)-9-fluoro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
(3S,4R)-9-fluoro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 307.35 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-9-fluoro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 51359647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).