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

C23H23NO4S — CID 44602004

IUPAC2-benzyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)c2ccccc2OC(COCc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C23H23NO4S/c25-29(26)23-14-8-7-13-22(23)28-21(18-27-17-20-11-5-2-6-12-20)16-24(29)15-19-9-3-1-4-10-19/h1-14,21H,15-18H2
InChIKeyWHRYHDZPHIYWHL-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.86
Rot. Bonds6

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

2-benzyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 44602004) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-benzyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-benzyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID44602004
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name2-benzyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)c2ccccc2OC(COCc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C23H23NO4S/c25-29(26)23-14-8-7-13-22(23)28-21(18-27-17-20-11-5-2-6-12-20)16-24(29)15-19-9-3-1-4-10-19/h1-14,21H,15-18H2
InChIKeyWHRYHDZPHIYWHL-UHFFFAOYSA-N
XLogP3.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dibenzyl-2,5-dimethoxybenzenesulfonamide
CID 1339330
4-Benzyl-5-(2-methoxyphenyl)sulfonyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 67418549
N,N-dibenzyl-2-methoxybenzenesulfonamide
CID 4803937
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
N-benzyl-4-methyl-N-[(4-propan-2-yloxyphenyl)methyl]benzenesulfonamide
CID 71623176
N,N-bis[2-[4-(diaminomethyl)phenoxy]ethyl]benzenesulfonamide
CID 86574313
2-Methyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 44602001
4-But-3-enyl-2-[(4-methoxyphenyl)methyl]-9-(4-methylphenoxy)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 51359546
(4S)-9-fluoro-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepine 1,1-dioxide
CID 51359620
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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 2-benzyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 44602004) is 2-benzyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 2-benzyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 2-benzyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is O=S1(=O)c2ccccc2OC(COCc2ccccc2)CN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is WHRYHDZPHIYWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c25-29(26)23-14-8-7-13-22(23)28-21(18-27-17-20-11-5-2-6-12-20)16-24(29)15-19-9-3-1-4-10-19/h1-14,21H,15-18H2.
What are the key properties of 2-benzyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
2-benzyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 409.51 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 44602004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).