(6R,7S)-5-benzyl-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide

C18H21NO3S — CID 25011628

IUPAC(6R,7S)-5-benzyl-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESC[C@@H]1[C@H](c2ccccc2)OCCS(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C18H21NO3S/c1-15-18(17-10-6-3-7-11-17)22-12-13-23(20,21)19(15)14-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3/t15-,18-/m1/s1
InChIKeyPRUQOHJVQOQZBI-CRAIPNDOSA-N
MW331.44 g/mol
LogP2.98
Rot. Bonds3

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

(6R,7S)-5-benzyl-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 25011628) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (6R,7S)-5-benzyl-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6R,7S)-5-benzyl-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID25011628
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(6R,7S)-5-benzyl-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESC[C@@H]1[C@H](c2ccccc2)OCCS(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C18H21NO3S/c1-15-18(17-10-6-3-7-11-17)22-12-13-23(20,21)19(15)14-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3/t15-,18-/m1/s1
InChIKeyPRUQOHJVQOQZBI-CRAIPNDOSA-N
XLogP2.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6R,7S)-5-benzyl-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-5-benzyl-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6R,7S)-5-benzyl-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide (CID 25011628) is (6R,7S)-5-benzyl-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6R,7S)-5-benzyl-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6R,7S)-5-benzyl-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide is C[C@@H]1[C@H](c2ccccc2)OCCS(=O)(=O)N1Cc1ccccc1.
What is the InChIKey of (6R,7S)-5-benzyl-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is PRUQOHJVQOQZBI-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-15-18(17-10-6-3-7-11-17)22-12-13-23(20,21)19(15)14-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3/t15-,18-/m1/s1.
What are the key properties of (6R,7S)-5-benzyl-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
(6R,7S)-5-benzyl-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 331.44 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-5-benzyl-6-methyl-7-phenyl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 25011628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).