(6R,7S)-5-[(4-fluorophenyl)methyl]-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide

C18H20FNO3S — CID 25011637

IUPAC(6R,7S)-5-[(4-fluorophenyl)methyl]-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESC[C@@H]1[C@H](c2ccccc2)OCCS(=O)(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C18H20FNO3S/c1-14-18(16-5-3-2-4-6-16)23-11-12-24(21,22)20(14)13-15-7-9-17(19)10-8-15/h2-10,14,18H,11-13H2,1H3/t14-,18-/m1/s1
InChIKeyONBMNCCYXHIONI-RDTXWAMCSA-N
MW349.43 g/mol
LogP3.12
Rot. Bonds3

About (6R,7S)-5-[(4-fluorophenyl)methyl]-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide

(6R,7S)-5-[(4-fluorophenyl)methyl]-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 25011637) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is (6R,7S)-5-[(4-fluorophenyl)methyl]-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6R,7S)-5-[(4-fluorophenyl)methyl]-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID25011637
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC Name(6R,7S)-5-[(4-fluorophenyl)methyl]-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESC[C@@H]1[C@H](c2ccccc2)OCCS(=O)(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C18H20FNO3S/c1-14-18(16-5-3-2-4-6-16)23-11-12-24(21,22)20(14)13-15-7-9-17(19)10-8-15/h2-10,14,18H,11-13H2,1H3/t14-,18-/m1/s1
InChIKeyONBMNCCYXHIONI-RDTXWAMCSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-5-[(4-fluorophenyl)methyl]-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6R,7S)-5-[(4-fluorophenyl)methyl]-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide (CID 25011637) is (6R,7S)-5-[(4-fluorophenyl)methyl]-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6R,7S)-5-[(4-fluorophenyl)methyl]-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6R,7S)-5-[(4-fluorophenyl)methyl]-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide is C[C@@H]1[C@H](c2ccccc2)OCCS(=O)(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (6R,7S)-5-[(4-fluorophenyl)methyl]-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is ONBMNCCYXHIONI-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-14-18(16-5-3-2-4-6-16)23-11-12-24(21,22)20(14)13-15-7-9-17(19)10-8-15/h2-10,14,18H,11-13H2,1H3/t14-,18-/m1/s1.
What are the key properties of (6R,7S)-5-[(4-fluorophenyl)methyl]-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
(6R,7S)-5-[(4-fluorophenyl)methyl]-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 349.43 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-5-[(4-fluorophenyl)methyl]-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 25011637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).