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

C20H25NO4S — CID 44602002

IUPAC2-butyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCN1CC(COCc2ccccc2)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C20H25NO4S/c1-2-3-13-21-14-18(16-24-15-17-9-5-4-6-10-17)25-19-11-7-8-12-20(19)26(21,22)23/h4-12,18H,2-3,13-16H2,1H3
InChIKeyRJJKLKACKMUEJT-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.46
Rot. Bonds7

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

2-butyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 44602002) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-butyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-butyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID44602002
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name2-butyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCN1CC(COCc2ccccc2)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C20H25NO4S/c1-2-3-13-21-14-18(16-24-15-17-9-5-4-6-10-17)25-19-11-7-8-12-20(19)26(21,22)23/h4-12,18H,2-3,13-16H2,1H3
InChIKeyRJJKLKACKMUEJT-UHFFFAOYSA-N
XLogP3.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 2-butyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 44602002) is 2-butyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 2-butyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 2-butyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CCCCN1CC(COCc2ccccc2)Oc2ccccc2S1(=O)=O.
What is the InChIKey of 2-butyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is RJJKLKACKMUEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-2-3-13-21-14-18(16-24-15-17-9-5-4-6-10-17)25-19-11-7-8-12-20(19)26(21,22)23/h4-12,18H,2-3,13-16H2,1H3.
What are the key properties of 2-butyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
2-butyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 375.49 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 44602002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).