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

C19H23NO5S — CID 51359631

IUPAC5-benzyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESCOc1ccc(OCC2CN(Cc3ccccc3)S(=O)(=O)CCO2)cc1
InChIInChI=1S/C19H23NO5S/c1-23-17-7-9-18(10-8-17)25-15-19-14-20(26(21,22)12-11-24-19)13-16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3
InChIKeyRSWNAIXIUFYJGD-UHFFFAOYSA-N
MW377.46 g/mol
LogP2.30
Rot. Bonds6

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

5-benzyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide (PubChem CID 51359631) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is 5-benzyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide.

Molecular Properties

Compound Name5-benzyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide
PubChem CID51359631
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name5-benzyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide
SMILESCOc1ccc(OCC2CN(Cc3ccccc3)S(=O)(=O)CCO2)cc1
InChIInChI=1S/C19H23NO5S/c1-23-17-7-9-18(10-8-17)25-15-19-14-20(26(21,22)12-11-24-19)13-16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3
InChIKeyRSWNAIXIUFYJGD-UHFFFAOYSA-N
XLogP2.30
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-(4-methoxyphenoxy)-N-methylethanamine
CID 803516
N-(2-methylpropyl)-N-[[4-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]methyl]-1-phenylmethanesulfonamide
CID 89659476
N-(2-methylpropyl)-N-[[4-[(3R)-1-methylsulfonylpyrrolidin-3-yl]oxyphenyl]methyl]-1-phenylmethanesulfonamide
CID 89659477
2-Methyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 44602001
(4S)-9-fluoro-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 51359620
7-[(4-Methoxyphenoxy)methyl]-5-prop-2-enyl-1,4,5-oxathiazepane 4,4-dioxide
CID 51359630
2-(2-Methylpropyl)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 44601999
2-Butyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 44602002
2-Benzyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 44602004
2-[(4-Methoxyphenyl)methyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 44602010
(6S)-5-[[2-(2-butoxyphenyl)phenyl]methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
CID 44602018
2-Butyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 45479913

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The IUPAC name of 5-benzyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide (CID 51359631) is 5-benzyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide.
What is the SMILES notation for 5-benzyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The canonical SMILES for 5-benzyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide is COc1ccc(OCC2CN(Cc3ccccc3)S(=O)(=O)CCO2)cc1.
What is the InChIKey of 5-benzyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
The InChIKey is RSWNAIXIUFYJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-23-17-7-9-18(10-8-17)25-15-19-14-20(26(21,22)12-11-24-19)13-16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3.
What are the key properties of 5-benzyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide?
5-benzyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide has a molecular weight of 377.46 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-7-[(4-methoxyphenoxy)methyl]-1,4,5-oxathiazepane 4,4-dioxide is sourced from PubChem (CID 51359631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).