(6S)-5-[(4-methylphenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide

C18H21NO3S — CID 24789389

IUPAC(6S)-5-[(4-methylphenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCc1ccc(CN2[C@@H](c3ccccc3)COCCS2(=O)=O)cc1
InChIInChI=1S/C18H21NO3S/c1-15-7-9-16(10-8-15)13-19-18(17-5-3-2-4-6-17)14-22-11-12-23(19,20)21/h2-10,18H,11-14H2,1H3/t18-/m1/s1
InChIKeyQGRYVXKHFUZHFB-GOSISDBHSA-N
MW331.44 g/mol
LogP2.90
Rot. Bonds3

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

(6S)-5-[(4-methylphenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24789389) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (6S)-5-[(4-methylphenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-5-[(4-methylphenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24789389
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(6S)-5-[(4-methylphenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCc1ccc(CN2[C@@H](c3ccccc3)COCCS2(=O)=O)cc1
InChIInChI=1S/C18H21NO3S/c1-15-7-9-16(10-8-15)13-19-18(17-5-3-2-4-6-17)14-22-11-12-23(19,20)21/h2-10,18H,11-14H2,1H3/t18-/m1/s1
InChIKeyQGRYVXKHFUZHFB-GOSISDBHSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S)-5-[(4-methylphenyl)methyl]-6-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 (6S)-5-[(4-methylphenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-5-[(4-methylphenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide (CID 24789389) is (6S)-5-[(4-methylphenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-5-[(4-methylphenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-5-[(4-methylphenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide is Cc1ccc(CN2[C@@H](c3ccccc3)COCCS2(=O)=O)cc1.
What is the InChIKey of (6S)-5-[(4-methylphenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is QGRYVXKHFUZHFB-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-15-7-9-16(10-8-15)13-19-18(17-5-3-2-4-6-17)14-22-11-12-23(19,20)21/h2-10,18H,11-14H2,1H3/t18-/m1/s1.
What are the key properties of (6S)-5-[(4-methylphenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-5-[(4-methylphenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 331.44 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[(4-methylphenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24789389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).