(6S)-5-[(3-chlorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide

C14H20ClNO3S — CID 24793756

IUPAC(6S)-5-[(3-chlorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCC(C)[C@H]1COCCS(=O)(=O)N1Cc1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO3S/c1-11(2)14-10-19-6-7-20(17,18)16(14)9-12-4-3-5-13(15)8-12/h3-5,8,11,14H,6-7,9-10H2,1-2H3/t14-/m1/s1
InChIKeyOVECOWSUCJXKCA-CQSZACIVSA-N
MW317.84 g/mol
LogP2.53
Rot. Bonds3

About (6S)-5-[(3-chlorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide

(6S)-5-[(3-chlorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24793756) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is (6S)-5-[(3-chlorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-5-[(3-chlorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24793756
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC Name(6S)-5-[(3-chlorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCC(C)[C@H]1COCCS(=O)(=O)N1Cc1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO3S/c1-11(2)14-10-19-6-7-20(17,18)16(14)9-12-4-3-5-13(15)8-12/h3-5,8,11,14H,6-7,9-10H2,1-2H3/t14-/m1/s1
InChIKeyOVECOWSUCJXKCA-CQSZACIVSA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6S)-5-[(3-chlorophenyl)methyl]-6-propan-2-yl-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-[(3-chlorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-5-[(3-chlorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide (CID 24793756) is (6S)-5-[(3-chlorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-5-[(3-chlorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-5-[(3-chlorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide is CC(C)[C@H]1COCCS(=O)(=O)N1Cc1cccc(Cl)c1.
What is the InChIKey of (6S)-5-[(3-chlorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is OVECOWSUCJXKCA-CQSZACIVSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-11(2)14-10-19-6-7-20(17,18)16(14)9-12-4-3-5-13(15)8-12/h3-5,8,11,14H,6-7,9-10H2,1-2H3/t14-/m1/s1.
What are the key properties of (6S)-5-[(3-chlorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-5-[(3-chlorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 317.84 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[(3-chlorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24793756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).