2-butyl-9-(4-methylphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C27H31NO5S — CID 45479917

IUPAC2-butyl-9-(4-methylphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCN1CC(COCc2ccccc2)Oc2cccc(Oc3ccc(C)cc3)c2S1(=O)=O
InChIInChI=1S/C27H31NO5S/c1-3-4-17-28-18-24(20-31-19-22-9-6-5-7-10-22)33-26-12-8-11-25(27(26)34(28,29)30)32-23-15-13-21(2)14-16-23/h5-16,24H,3-4,17-20H2,1-2H3
InChIKeyGSUGPKFHXSJPKW-UHFFFAOYSA-N
MW481.61 g/mol
LogP5.56
Rot. Bonds9

About 2-butyl-9-(4-methylphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide

2-butyl-9-(4-methylphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 45479917) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is 2-butyl-9-(4-methylphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-butyl-9-(4-methylphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID45479917
Molecular FormulaC27H31NO5S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Name2-butyl-9-(4-methylphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCN1CC(COCc2ccccc2)Oc2cccc(Oc3ccc(C)cc3)c2S1(=O)=O
InChIInChI=1S/C27H31NO5S/c1-3-4-17-28-18-24(20-31-19-22-9-6-5-7-10-22)33-26-12-8-11-25(27(26)34(28,29)30)32-23-15-13-21(2)14-16-23/h5-16,24H,3-4,17-20H2,1-2H3
InChIKeyGSUGPKFHXSJPKW-UHFFFAOYSA-N
XLogP5.56
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.61
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-9-(4-methylphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 2-butyl-9-(4-methylphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 45479917) is 2-butyl-9-(4-methylphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 2-butyl-9-(4-methylphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 2-butyl-9-(4-methylphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CCCCN1CC(COCc2ccccc2)Oc2cccc(Oc3ccc(C)cc3)c2S1(=O)=O.
What is the InChIKey of 2-butyl-9-(4-methylphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is GSUGPKFHXSJPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-3-4-17-28-18-24(20-31-19-22-9-6-5-7-10-22)33-26-12-8-11-25(27(26)34(28,29)30)32-23-15-13-21(2)14-16-23/h5-16,24H,3-4,17-20H2,1-2H3.
What are the key properties of 2-butyl-9-(4-methylphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
2-butyl-9-(4-methylphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 481.61 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-9-(4-methylphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 45479917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).