5-[(3-chlorophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide

C13H18ClNO3S — CID 24819055

IUPAC5-[(3-chlorophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCC1COCCS(=O)(=O)N1Cc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO3S/c1-2-13-10-18-6-7-19(16,17)15(13)9-11-4-3-5-12(14)8-11/h3-5,8,13H,2,6-7,9-10H2,1H3
InChIKeySHSJGZCJADPFAO-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.28
Rot. Bonds3

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

5-[(3-chlorophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 24819055) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID24819055
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name5-[(3-chlorophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESCCC1COCCS(=O)(=O)N1Cc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO3S/c1-2-13-10-18-6-7-19(16,17)15(13)9-11-4-3-5-12(14)8-11/h3-5,8,13H,2,6-7,9-10H2,1H3
InChIKeySHSJGZCJADPFAO-UHFFFAOYSA-N
XLogP2.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide (CID 24819055) is 5-[(3-chlorophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide is CCC1COCCS(=O)(=O)N1Cc1cccc(Cl)c1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is SHSJGZCJADPFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-2-13-10-18-6-7-19(16,17)15(13)9-11-4-3-5-12(14)8-11/h3-5,8,13H,2,6-7,9-10H2,1H3.
What are the key properties of 5-[(3-chlorophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide?
5-[(3-chlorophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 303.81 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 24819055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).