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

C19H21NO4S — CID 44602000

IUPAC2-cyclopropyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)c2ccccc2OC(COCc2ccccc2)CN1C1CC1
InChIInChI=1S/C19H21NO4S/c21-25(22)19-9-5-4-8-18(19)24-17(12-20(25)16-10-11-16)14-23-13-15-6-2-1-3-7-15/h1-9,16-17H,10-14H2
InChIKeyQJYMAXMWWWKACA-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.82
Rot. Bonds5

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

2-cyclopropyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 44602000) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-cyclopropyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-cyclopropyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID44602000
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name2-cyclopropyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)c2ccccc2OC(COCc2ccccc2)CN1C1CC1
InChIInChI=1S/C19H21NO4S/c21-25(22)19-9-5-4-8-18(19)24-17(12-20(25)16-10-11-16)14-23-13-15-6-2-1-3-7-15/h1-9,16-17H,10-14H2
InChIKeyQJYMAXMWWWKACA-UHFFFAOYSA-N
XLogP2.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 2-cyclopropyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 44602000) is 2-cyclopropyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 2-cyclopropyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 2-cyclopropyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is O=S1(=O)c2ccccc2OC(COCc2ccccc2)CN1C1CC1.
What is the InChIKey of 2-cyclopropyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is QJYMAXMWWWKACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c21-25(22)19-9-5-4-8-18(19)24-17(12-20(25)16-10-11-16)14-23-13-15-6-2-1-3-7-15/h1-9,16-17H,10-14H2.
What are the key properties of 2-cyclopropyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
2-cyclopropyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 359.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 44602000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).