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

C20H25NO4S — CID 44601999

IUPAC2-(2-methylpropyl)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCC(C)CN1CC(COCc2ccccc2)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C20H25NO4S/c1-16(2)12-21-13-18(15-24-14-17-8-4-3-5-9-17)25-19-10-6-7-11-20(19)26(21,22)23/h3-11,16,18H,12-15H2,1-2H3
InChIKeyDDIKUQZUDVHORZ-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.31
Rot. Bonds6

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

2-(2-methylpropyl)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 44601999) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-(2-methylpropyl)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-(2-methylpropyl)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID44601999
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name2-(2-methylpropyl)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCC(C)CN1CC(COCc2ccccc2)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C20H25NO4S/c1-16(2)12-21-13-18(15-24-14-17-8-4-3-5-9-17)25-19-10-6-7-11-20(19)26(21,22)23/h3-11,16,18H,12-15H2,1-2H3
InChIKeyDDIKUQZUDVHORZ-UHFFFAOYSA-N
XLogP3.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 2-(2-methylpropyl)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 44601999) is 2-(2-methylpropyl)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 2-(2-methylpropyl)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 2-(2-methylpropyl)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CC(C)CN1CC(COCc2ccccc2)Oc2ccccc2S1(=O)=O.
What is the InChIKey of 2-(2-methylpropyl)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is DDIKUQZUDVHORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-16(2)12-21-13-18(15-24-14-17-8-4-3-5-9-17)25-19-10-6-7-11-20(19)26(21,22)23/h3-11,16,18H,12-15H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
2-(2-methylpropyl)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 375.49 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 44601999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).