5-cyclopentyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide

C17H25NO5S — CID 51359629

IUPAC5-cyclopentyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESCOc1ccc(OCC2CN(C3CCCC3)S(=O)(=O)CCO2)cc1
InChIInChI=1S/C17H25NO5S/c1-21-15-6-8-16(9-7-15)23-13-17-12-18(14-4-2-3-5-14)24(19,20)11-10-22-17/h6-9,14,17H,2-5,10-13H2,1H3
InChIKeyBWDSXXZYCBWCOP-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.05
Rot. Bonds5

About 5-cyclopentyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide

5-cyclopentyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 51359629) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is 5-cyclopentyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name5-cyclopentyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID51359629
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name5-cyclopentyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESCOc1ccc(OCC2CN(C3CCCC3)S(=O)(=O)CCO2)cc1
InChIInChI=1S/C17H25NO5S/c1-21-15-6-8-16(9-7-15)23-13-17-12-18(14-4-2-3-5-14)24(19,20)11-10-22-17/h6-9,14,17H,2-5,10-13H2,1H3
InChIKeyBWDSXXZYCBWCOP-UHFFFAOYSA-N
XLogP2.05
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of 5-cyclopentyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide (CID 51359629) is 5-cyclopentyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for 5-cyclopentyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for 5-cyclopentyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide is COc1ccc(OCC2CN(C3CCCC3)S(=O)(=O)CCO2)cc1.
What is the InChIKey of 5-cyclopentyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is BWDSXXZYCBWCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-21-15-6-8-16(9-7-15)23-13-17-12-18(14-4-2-3-5-14)24(19,20)11-10-22-17/h6-9,14,17H,2-5,10-13H2,1H3.
What are the key properties of 5-cyclopentyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
5-cyclopentyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 355.46 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 51359629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).