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

C24H25NO5S — CID 44602010

IUPAC2-[(4-methoxyphenyl)methyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCOc1ccc(CN2CC(COCc3ccccc3)Oc3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C24H25NO5S/c1-28-21-13-11-19(12-14-21)15-25-16-22(18-29-17-20-7-3-2-4-8-20)30-23-9-5-6-10-24(23)31(25,26)27/h2-14,22H,15-18H2,1H3
InChIKeyPBVDRBKRIHYLQX-UHFFFAOYSA-N
MW439.53 g/mol
LogP3.86
Rot. Bonds7

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

2-[(4-methoxyphenyl)methyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 44602010) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID44602010
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name2-[(4-methoxyphenyl)methyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCOc1ccc(CN2CC(COCc3ccccc3)Oc3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C24H25NO5S/c1-28-21-13-11-19(12-14-21)15-25-16-22(18-29-17-20-7-3-2-4-8-20)30-23-9-5-6-10-24(23)31(25,26)27/h2-14,22H,15-18H2,1H3
InChIKeyPBVDRBKRIHYLQX-UHFFFAOYSA-N
XLogP3.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 44602010) is 2-[(4-methoxyphenyl)methyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is COc1ccc(CN2CC(COCc3ccccc3)Oc3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is PBVDRBKRIHYLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-28-21-13-11-19(12-14-21)15-25-16-22(18-29-17-20-7-3-2-4-8-20)30-23-9-5-6-10-24(23)31(25,26)27/h2-14,22H,15-18H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
2-[(4-methoxyphenyl)methyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 439.53 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 44602010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).