(6R,7S)-6-methyl-7-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide

C19H20F3NO3S — CID 25011635

IUPAC(6R,7S)-6-methyl-7-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESC[C@@H]1[C@H](c2ccccc2)OCCS(=O)(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO3S/c1-14-18(16-7-3-2-4-8-16)26-10-11-27(24,25)23(14)13-15-6-5-9-17(12-15)19(20,21)22/h2-9,12,14,18H,10-11,13H2,1H3/t14-,18-/m1/s1
InChIKeyHNKXXDHAIUSQFU-RDTXWAMCSA-N
MW399.43 g/mol
LogP4.00
Rot. Bonds3

About (6R,7S)-6-methyl-7-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide

(6R,7S)-6-methyl-7-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 25011635) has the molecular formula C19H20F3NO3S and a molecular weight of 399.43 g/mol. Its IUPAC name is (6R,7S)-6-methyl-7-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6R,7S)-6-methyl-7-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID25011635
Molecular FormulaC19H20F3NO3S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name(6R,7S)-6-methyl-7-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESC[C@@H]1[C@H](c2ccccc2)OCCS(=O)(=O)N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3NO3S/c1-14-18(16-7-3-2-4-8-16)26-10-11-27(24,25)23(14)13-15-6-5-9-17(12-15)19(20,21)22/h2-9,12,14,18H,10-11,13H2,1H3/t14-,18-/m1/s1
InChIKeyHNKXXDHAIUSQFU-RDTXWAMCSA-N
XLogP4.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-6-methyl-7-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6R,7S)-6-methyl-7-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide (CID 25011635) is (6R,7S)-6-methyl-7-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6R,7S)-6-methyl-7-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6R,7S)-6-methyl-7-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide is C[C@@H]1[C@H](c2ccccc2)OCCS(=O)(=O)N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (6R,7S)-6-methyl-7-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is HNKXXDHAIUSQFU-RDTXWAMCSA-N. The full InChI is InChI=1S/C19H20F3NO3S/c1-14-18(16-7-3-2-4-8-16)26-10-11-27(24,25)23(14)13-15-6-5-9-17(12-15)19(20,21)22/h2-9,12,14,18H,10-11,13H2,1H3/t14-,18-/m1/s1.
What are the key properties of (6R,7S)-6-methyl-7-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide?
(6R,7S)-6-methyl-7-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 399.43 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-6-methyl-7-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 25011635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).