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

C15H14FNO3S — CID 51359579

IUPAC(3R)-3-benzyl-9-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)N[C@H](Cc2ccccc2)COc2cccc(F)c21
InChIInChI=1S/C15H14FNO3S/c16-13-7-4-8-14-15(13)21(18,19)17-12(10-20-14)9-11-5-2-1-3-6-11/h1-8,12,17H,9-10H2/t12-/m1/s1
InChIKeyDMVARQDUBDDYQE-GFCCVEGCSA-N
MW307.35 g/mol
LogP2.11
Rot. Bonds2

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

(3R)-3-benzyl-9-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 51359579) has the molecular formula C15H14FNO3S and a molecular weight of 307.35 g/mol. Its IUPAC name is (3R)-3-benzyl-9-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-benzyl-9-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID51359579
Molecular FormulaC15H14FNO3S
Molecular Weight307.35 g/mol
Exact Mass307.07
IUPAC Name(3R)-3-benzyl-9-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)N[C@H](Cc2ccccc2)COc2cccc(F)c21
InChIInChI=1S/C15H14FNO3S/c16-13-7-4-8-14-15(13)21(18,19)17-12(10-20-14)9-11-5-2-1-3-6-11/h1-8,12,17H,9-10H2/t12-/m1/s1
InChIKeyDMVARQDUBDDYQE-GFCCVEGCSA-N
XLogP2.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-3-benzyl-9-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide with MolForge

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Related Compounds

(3S)-9-fluoro-3-(2-methylpropyl)-3,4-dihydro-2H-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 46902221
N-cyclohexyl-2-ethoxy-5-methylbenzenesulfonamide
CID 850126
2-Cyclopentyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 45479933
(3S)-9-fluoro-3-methyl-3,4-dihydro-2H-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 53245430
N-benzyl-5-fluoro-2-methoxybenzenesulfonamide
CID 849996
(3S)-3-benzyl-7-bromo-3,4-dihydro-2H-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 44825379
(3S,4R)-8-chloro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 45479963
(3S,4R)-9-fluoro-3-methyl-4-phenyl-3,4-dihydro-2H-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 51359647
4-ethyl-N-(2-(4-fluorophenoxy)ethyl)benzenesulfonamide
CID 2229969
N-(2-phenoxyethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 8401568
3-(4-fluorophenoxy)-N-(3-phenylpropyl)propane-1-sulfonamide
CID 16884360
N-(2-(4-fluorophenoxy)ethyl)-2-methoxy-5-methylbenzenesulfonamide
CID 30867039

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-9-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of (3R)-3-benzyl-9-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 51359579) is (3R)-3-benzyl-9-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for (3R)-3-benzyl-9-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for (3R)-3-benzyl-9-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is O=S1(=O)N[C@H](Cc2ccccc2)COc2cccc(F)c21.
What is the InChIKey of (3R)-3-benzyl-9-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is DMVARQDUBDDYQE-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H14FNO3S/c16-13-7-4-8-14-15(13)21(18,19)17-12(10-20-14)9-11-5-2-1-3-6-11/h1-8,12,17H,9-10H2/t12-/m1/s1.
What are the key properties of (3R)-3-benzyl-9-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
(3R)-3-benzyl-9-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 307.35 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-9-fluoro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 51359579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).