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

C15H22ClNO3S — CID 24747617

IUPAC(6S)-5-[(3-chlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide
SMILESCC(C)C[C@H]1COCCS(=O)(=O)N1Cc1cccc(Cl)c1
InChIInChI=1S/C15H22ClNO3S/c1-12(2)8-15-11-20-6-7-21(18,19)17(15)10-13-4-3-5-14(16)9-13/h3-5,9,12,15H,6-8,10-11H2,1-2H3/t15-/m0/s1
InChIKeyZZYWHBVDWHBNNX-HNNXBMFYSA-N
MW331.87 g/mol
LogP2.92
Rot. Bonds4

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

(6S)-5-[(3-chlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24747617) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is (6S)-5-[(3-chlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-5-[(3-chlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24747617
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Name(6S)-5-[(3-chlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide
SMILESCC(C)C[C@H]1COCCS(=O)(=O)N1Cc1cccc(Cl)c1
InChIInChI=1S/C15H22ClNO3S/c1-12(2)8-15-11-20-6-7-21(18,19)17(15)10-13-4-3-5-14(16)9-13/h3-5,9,12,15H,6-8,10-11H2,1-2H3/t15-/m0/s1
InChIKeyZZYWHBVDWHBNNX-HNNXBMFYSA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-6-benzyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24747410
(6S)-5-[(2-fluorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
CID 24747449
(6S)-5-[(3,4-dichlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide
CID 24747620
(6S)-5-[(3-chlorophenyl)methyl]-6-phenyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24789303
(6S)-5-[(3-chlorophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide
CID 24793607
(6S)-5-[(4-chlorophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
CID 24793754
(6S)-6-butyl-5-[(2-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24816478
(6S)-5-[(2-fluorophenyl)methyl]-6-propyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24816501
(6S)-5-[(4-chlorophenyl)methyl]-6-(cyclohexylmethyl)-1,4,5-oxathiazepane 4,4-dioxide
CID 24816503
(6S)-5-benzyl-6-propyl-1,4,5-oxathiazepane 4,4-dioxide
CID 24816457
6-Ethyl-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24816459
(6S)-5-benzyl-6-butan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
CID 24819027

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[(3-chlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-5-[(3-chlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide (CID 24747617) is (6S)-5-[(3-chlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-5-[(3-chlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-5-[(3-chlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide is CC(C)C[C@H]1COCCS(=O)(=O)N1Cc1cccc(Cl)c1.
What is the InChIKey of (6S)-5-[(3-chlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is ZZYWHBVDWHBNNX-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-12(2)8-15-11-20-6-7-21(18,19)17(15)10-13-4-3-5-14(16)9-13/h3-5,9,12,15H,6-8,10-11H2,1-2H3/t15-/m0/s1.
What are the key properties of (6S)-5-[(3-chlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-5-[(3-chlorophenyl)methyl]-6-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 331.87 g/mol, XLogP of 2.92, 4 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-(2-methylpropyl)-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24747617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).