4-(2-phenylmethoxyethyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C17H19NO4S — CID 155466541

IUPAC4-(2-phenylmethoxyethyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)NCC(CCOCc2ccccc2)Oc2ccccc21
InChIInChI=1S/C17H19NO4S/c19-23(20)17-9-5-4-8-16(17)22-15(12-18-23)10-11-21-13-14-6-2-1-3-7-14/h1-9,15,18H,10-13H2
InChIKeyZBWBQFCICGYYII-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.33
Rot. Bonds5

About 4-(2-phenylmethoxyethyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

4-(2-phenylmethoxyethyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 155466541) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 4-(2-phenylmethoxyethyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name4-(2-phenylmethoxyethyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID155466541
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name4-(2-phenylmethoxyethyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)NCC(CCOCc2ccccc2)Oc2ccccc21
InChIInChI=1S/C17H19NO4S/c19-23(20)17-9-5-4-8-16(17)22-15(12-18-23)10-11-21-13-14-6-2-1-3-7-14/h1-9,15,18H,10-13H2
InChIKeyZBWBQFCICGYYII-UHFFFAOYSA-N
XLogP2.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-methyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 101043785
(2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione
CID 10671347
(3R,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
CID 71481651
(3S,6S)-3-methoxy-6-(2-phenylmethoxyethyl)-1,4-dioxan-2-one
CID 71481806
(2R)-2-(2-phenylmethoxyethyl)oxolane
CID 71119139
(4Z)-2-(2-phenylmethoxyethyl)-3,6,7,8-tetrahydro-2H-oxonin-9-one
CID 101251165
(3S,5S)-3-(2-phenylmethoxyethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 10776876
(5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)oxolan-2-one
CID 122688447
(4R)-7-chloro-4-ethyl-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 169261610
2-[(1R)-2-methylcyclopropyl]ethoxymethylbenzene
CID 158778090
(3S)-3-(2-phenylmethoxyethyl)piperidine
CID 26192382
(6R,8S)-6-azido-8-(2-phenylmethoxyethyl)oxocan-2-one
CID 102319333

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylmethoxyethyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 4-(2-phenylmethoxyethyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 155466541) is 4-(2-phenylmethoxyethyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 4-(2-phenylmethoxyethyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 4-(2-phenylmethoxyethyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is O=S1(=O)NCC(CCOCc2ccccc2)Oc2ccccc21.
What is the InChIKey of 4-(2-phenylmethoxyethyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is ZBWBQFCICGYYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c19-23(20)17-9-5-4-8-16(17)22-15(12-18-23)10-11-21-13-14-6-2-1-3-7-14/h1-9,15,18H,10-13H2.
What are the key properties of 4-(2-phenylmethoxyethyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
4-(2-phenylmethoxyethyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 333.41 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylmethoxyethyl)-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 155466541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).