7-[(4-methoxyphenoxy)methyl]-5-prop-2-enyl-1,4,5-oxathiazepane 4,4-dioxide

C15H21NO5S — CID 51359630

IUPAC7-[(4-methoxyphenoxy)methyl]-5-prop-2-enyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESC=CCN1CC(COc2ccc(OC)cc2)OCCS1(=O)=O
InChIInChI=1S/C15H21NO5S/c1-3-8-16-11-15(20-9-10-22(16,17)18)12-21-14-6-4-13(19-2)5-7-14/h3-7,15H,1,8-12H2,2H3
InChIKeyBXUAHNYOXOEBBK-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.29
Rot. Bonds6

About 7-[(4-methoxyphenoxy)methyl]-5-prop-2-enyl-1,4,5-oxathiazepane 4,4-dioxide

7-[(4-methoxyphenoxy)methyl]-5-prop-2-enyl-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 51359630) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 7-[(4-methoxyphenoxy)methyl]-5-prop-2-enyl-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name7-[(4-methoxyphenoxy)methyl]-5-prop-2-enyl-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID51359630
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name7-[(4-methoxyphenoxy)methyl]-5-prop-2-enyl-1,4,5-oxathiazepane 4,4-dioxide
SMILESC=CCN1CC(COc2ccc(OC)cc2)OCCS1(=O)=O
InChIInChI=1S/C15H21NO5S/c1-3-8-16-11-15(20-9-10-22(16,17)18)12-21-14-6-4-13(19-2)5-7-14/h3-7,15H,1,8-12H2,2H3
InChIKeyBXUAHNYOXOEBBK-UHFFFAOYSA-N
XLogP1.29
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Butyl-9-fluoro-4-(methoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 45479928
4-[(2-Phenoxyethyl)sulfonyl]morpholine
CID 817966
(6R)-4-(4-methoxyphenyl)sulfonyl-6-phenoxy-1,4-oxazepane
CID 75411592
4-(Butoxymethyl)-2-butyl-9-fluoro-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 51359624
4-(Butoxymethyl)-9-fluoro-2-prop-2-ynyl-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 51359626
7-(Phenoxymethyl)-5-prop-2-ynyl-1,4,5-oxathiazepane 4,4-dioxide
CID 51359628
4-[2-(4-Methoxyphenoxy)ethyl]-1,3,4-oxathiazinane 3,3-dioxide
CID 70746832
4-[2-(4-Propoxyphenoxy)ethyl]-1,3,4-oxathiazinane 3,3-dioxide
CID 70762192
(6R)-4-(2-methylpropyl)-6-(4-methylsulfonylphenoxy)-1,4-oxazepane
CID 75367723
(6R)-4-(4-fluorophenyl)sulfonyl-6-(4-methoxyphenoxy)-1,4-oxazepane
CID 75367745
(3R,4R)-1-ethylsulfonyl-4-(3-fluorophenoxy)pyrrolidin-3-ol
CID 118740002
5-Cyclopentyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 51359629

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxyphenoxy)methyl]-5-prop-2-enyl-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of 7-[(4-methoxyphenoxy)methyl]-5-prop-2-enyl-1,4,5-oxathiazepane 4,4-dioxide (CID 51359630) is 7-[(4-methoxyphenoxy)methyl]-5-prop-2-enyl-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for 7-[(4-methoxyphenoxy)methyl]-5-prop-2-enyl-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for 7-[(4-methoxyphenoxy)methyl]-5-prop-2-enyl-1,4,5-oxathiazepane 4,4-dioxide is C=CCN1CC(COc2ccc(OC)cc2)OCCS1(=O)=O.
What is the InChIKey of 7-[(4-methoxyphenoxy)methyl]-5-prop-2-enyl-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is BXUAHNYOXOEBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-3-8-16-11-15(20-9-10-22(16,17)18)12-21-14-6-4-13(19-2)5-7-14/h3-7,15H,1,8-12H2,2H3.
What are the key properties of 7-[(4-methoxyphenoxy)methyl]-5-prop-2-enyl-1,4,5-oxathiazepane 4,4-dioxide?
7-[(4-methoxyphenoxy)methyl]-5-prop-2-enyl-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 327.40 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxyphenoxy)methyl]-5-prop-2-enyl-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 51359630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).