(3S,4R)-8-chloro-2-[(2,4-difluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C22H18ClF2NO3S — CID 45479961

IUPAC(3S,4R)-8-chloro-2-[(2,4-difluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC[C@H]1[C@@H](c2ccccc2)Oc2ccc(Cl)cc2S(=O)(=O)N1Cc1ccc(F)cc1F
InChIInChI=1S/C22H18ClF2NO3S/c1-14-22(15-5-3-2-4-6-15)29-20-10-8-17(23)11-21(20)30(27,28)26(14)13-16-7-9-18(24)12-19(16)25/h2-12,14,22H,13H2,1H3/t14-,22-/m0/s1
InChIKeyJLEYFSYYTSLJID-FPTDNZKUSA-N
MW449.91 g/mol
LogP5.33
Rot. Bonds3

About (3S,4R)-8-chloro-2-[(2,4-difluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

(3S,4R)-8-chloro-2-[(2,4-difluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 45479961) has the molecular formula C22H18ClF2NO3S and a molecular weight of 449.91 g/mol. Its IUPAC name is (3S,4R)-8-chloro-2-[(2,4-difluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-8-chloro-2-[(2,4-difluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID45479961
Molecular FormulaC22H18ClF2NO3S
Molecular Weight449.91 g/mol
Exact Mass449.07
IUPAC Name(3S,4R)-8-chloro-2-[(2,4-difluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESC[C@H]1[C@@H](c2ccccc2)Oc2ccc(Cl)cc2S(=O)(=O)N1Cc1ccc(F)cc1F
InChIInChI=1S/C22H18ClF2NO3S/c1-14-22(15-5-3-2-4-6-15)29-20-10-8-17(23)11-21(20)30(27,28)26(14)13-16-7-9-18(24)12-19(16)25/h2-12,14,22H,13H2,1H3/t14-,22-/m0/s1
InChIKeyJLEYFSYYTSLJID-FPTDNZKUSA-N
XLogP5.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.91
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-8-chloro-2-[(2,4-difluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-8-chloro-2-[(2,4-difluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of (3S,4R)-8-chloro-2-[(2,4-difluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 45479961) is (3S,4R)-8-chloro-2-[(2,4-difluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for (3S,4R)-8-chloro-2-[(2,4-difluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for (3S,4R)-8-chloro-2-[(2,4-difluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is C[C@H]1[C@@H](c2ccccc2)Oc2ccc(Cl)cc2S(=O)(=O)N1Cc1ccc(F)cc1F.
What is the InChIKey of (3S,4R)-8-chloro-2-[(2,4-difluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is JLEYFSYYTSLJID-FPTDNZKUSA-N. The full InChI is InChI=1S/C22H18ClF2NO3S/c1-14-22(15-5-3-2-4-6-15)29-20-10-8-17(23)11-21(20)30(27,28)26(14)13-16-7-9-18(24)12-19(16)25/h2-12,14,22H,13H2,1H3/t14-,22-/m0/s1.
What are the key properties of (3S,4R)-8-chloro-2-[(2,4-difluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
(3S,4R)-8-chloro-2-[(2,4-difluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 449.91 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-8-chloro-2-[(2,4-difluorophenyl)methyl]-3-methyl-4-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 45479961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).