(3R,4R)-6-chloro-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C22H19ClFNO3S — CID 53240214

IUPAC(3R,4R)-6-chloro-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC[C@@H]1[C@@H](c2ccccc2)Oc2c(Cl)cccc2S(=O)(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C22H19ClFNO3S/c1-15-21(17-8-3-2-4-9-17)28-22-19(23)11-6-12-20(22)29(26,27)25(15)14-16-7-5-10-18(24)13-16/h2-13,15,21H,14H2,1H3/t15-,21+/m1/s1
InChIKeyISHYWYJLCKNVGD-VFNWGFHPSA-N
MW431.92 g/mol
LogP5.19
Rot. Bonds3

About (3R,4R)-6-chloro-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

(3R,4R)-6-chloro-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 53240214) has the molecular formula C22H19ClFNO3S and a molecular weight of 431.92 g/mol. Its IUPAC name is (3R,4R)-6-chloro-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R,4R)-6-chloro-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID53240214
Molecular FormulaC22H19ClFNO3S
Molecular Weight431.92 g/mol
Exact Mass431.08
IUPAC Name(3R,4R)-6-chloro-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC[C@@H]1[C@@H](c2ccccc2)Oc2c(Cl)cccc2S(=O)(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C22H19ClFNO3S/c1-15-21(17-8-3-2-4-9-17)28-22-19(23)11-6-12-20(22)29(26,27)25(15)14-16-7-5-10-18(24)13-16/h2-13,15,21H,14H2,1H3/t15-,21+/m1/s1
InChIKeyISHYWYJLCKNVGD-VFNWGFHPSA-N
XLogP5.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,4R)-6-chloro-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide with MolForge

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Related Compounds

2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2952737
5-[(3-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 20890408
6-ethyl-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 25011646
1-(2,6-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazine
CID 9443809
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
(3R)-2-benzyl-3-(3-methoxyphenyl)-3,4-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 983041
(3S)-6-chloro-2-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 53240196
1-[(3-fluorophenyl)methyl]-2,3-dimethylpiperidin-4-one
CID 79398659
(3S)-1-benzyl-4-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165423232
(3S)-2-benzyl-3-(4-ethylphenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 26987264
1-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrolidine
CID 146164632
2-(4-acetylphenyl)-4-[(3-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 154831417

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-6-chloro-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of (3R,4R)-6-chloro-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 53240214) is (3R,4R)-6-chloro-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for (3R,4R)-6-chloro-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for (3R,4R)-6-chloro-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is C[C@@H]1[C@@H](c2ccccc2)Oc2c(Cl)cccc2S(=O)(=O)N1Cc1cccc(F)c1.
What is the InChIKey of (3R,4R)-6-chloro-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is ISHYWYJLCKNVGD-VFNWGFHPSA-N. The full InChI is InChI=1S/C22H19ClFNO3S/c1-15-21(17-8-3-2-4-9-17)28-22-19(23)11-6-12-20(22)29(26,27)25(15)14-16-7-5-10-18(24)13-16/h2-13,15,21H,14H2,1H3/t15-,21+/m1/s1.
What are the key properties of (3R,4R)-6-chloro-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
(3R,4R)-6-chloro-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 431.92 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-6-chloro-2-[(3-fluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 53240214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).