(6S)-6-butyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide

C15H22ClNO3S — CID 25011648

IUPAC(6S)-6-butyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCCC[C@H]1COCCS(=O)(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO3S/c1-2-3-4-15-12-20-9-10-21(18,19)17(15)11-13-5-7-14(16)8-6-13/h5-8,15H,2-4,9-12H2,1H3/t15-/m0/s1
InChIKeySCJNTLLYEYBAAU-HNNXBMFYSA-N
MW331.86 g/mol
LogP3.06
Rot. Bonds5

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

(6S)-6-butyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 25011648) has the molecular formula C15H22ClNO3S and a molecular weight of 331.86 g/mol. Its IUPAC name is (6S)-6-butyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name(6S)-6-butyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID25011648
Molecular FormulaC15H22ClNO3S
Molecular Weight331.86 g/mol
Exact Mass331.10
IUPAC Name(6S)-6-butyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCCC[C@H]1COCCS(=O)(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H22ClNO3S/c1-2-3-4-15-12-20-9-10-21(18,19)17(15)11-13-5-7-14(16)8-6-13/h5-8,15H,2-4,9-12H2,1H3/t15-/m0/s1
InChIKeySCJNTLLYEYBAAU-HNNXBMFYSA-N
XLogP3.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.86
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-butyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of (6S)-6-butyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide (CID 25011648) is (6S)-6-butyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for (6S)-6-butyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for (6S)-6-butyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide is CCCC[C@H]1COCCS(=O)(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of (6S)-6-butyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is SCJNTLLYEYBAAU-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-2-3-4-15-12-20-9-10-21(18,19)17(15)11-13-5-7-14(16)8-6-13/h5-8,15H,2-4,9-12H2,1H3/t15-/m0/s1.
What are the key properties of (6S)-6-butyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
(6S)-6-butyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 331.86 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-butyl-5-[(4-chlorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 25011648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).