2-methyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C17H19NO4S — CID 44602001

IUPAC2-methyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCN1CC(COCc2ccccc2)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C17H19NO4S/c1-18-11-15(13-21-12-14-7-3-2-4-8-14)22-16-9-5-6-10-17(16)23(18,19)20/h2-10,15H,11-13H2,1H3
InChIKeyDIRZBEGECLKOSE-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.28
Rot. Bonds4

About 2-methyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

2-methyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 44602001) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-methyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-methyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID44602001
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name2-methyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCN1CC(COCc2ccccc2)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C17H19NO4S/c1-18-11-15(13-21-12-14-7-3-2-4-8-14)22-16-9-5-6-10-17(16)23(18,19)20/h2-10,15H,11-13H2,1H3
InChIKeyDIRZBEGECLKOSE-UHFFFAOYSA-N
XLogP2.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Butoxymethyl)-2-butyl-9-(4-methylphenoxy)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 51359558
9-Fluoro-2-[2-(4-fluorophenyl)ethyl]-4-(phenoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 45479921
2-Cyclopentyl-9-fluoro-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 45479933
4-[(2-Methoxy-5-methylphenyl)sulfonyl]-2,6-dimethylmorpholine
CID 2933021
2-Butyl-9-fluoro-4-(methoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 45479928
(4S)-9-fluoro-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 51359620
N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 2968696
8-Methyl-2-prop-2-enyl-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 44142182
2-(2-Methylpropyl)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 44601999
2-Cyclopropyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 44602000
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 2-methyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 44602001) is 2-methyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 2-methyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 2-methyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CN1CC(COCc2ccccc2)Oc2ccccc2S1(=O)=O.
What is the InChIKey of 2-methyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is DIRZBEGECLKOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-18-11-15(13-21-12-14-7-3-2-4-8-14)22-16-9-5-6-10-17(16)23(18,19)20/h2-10,15H,11-13H2,1H3.
What are the key properties of 2-methyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
2-methyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 333.41 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 44602001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).