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

C27H31NO6S — CID 45479922

IUPAC2-butyl-9-(4-methoxyphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCN1CC(COCc2ccccc2)Oc2cccc(Oc3ccc(OC)cc3)c2S1(=O)=O
InChIInChI=1S/C27H31NO6S/c1-3-4-17-28-18-24(20-32-19-21-9-6-5-7-10-21)34-26-12-8-11-25(27(26)35(28,29)30)33-23-15-13-22(31-2)14-16-23/h5-16,24H,3-4,17-20H2,1-2H3
InChIKeyKNRKVWORQFQYDR-UHFFFAOYSA-N
MW497.61 g/mol
LogP5.26
Rot. Bonds10

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

2-butyl-9-(4-methoxyphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 45479922) has the molecular formula C27H31NO6S and a molecular weight of 497.61 g/mol. Its IUPAC name is 2-butyl-9-(4-methoxyphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-butyl-9-(4-methoxyphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID45479922
Molecular FormulaC27H31NO6S
Molecular Weight497.61 g/mol
Exact Mass497.19
IUPAC Name2-butyl-9-(4-methoxyphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESCCCCN1CC(COCc2ccccc2)Oc2cccc(Oc3ccc(OC)cc3)c2S1(=O)=O
InChIInChI=1S/C27H31NO6S/c1-3-4-17-28-18-24(20-32-19-21-9-6-5-7-10-21)34-26-12-8-11-25(27(26)35(28,29)30)33-23-15-13-22(31-2)14-16-23/h5-16,24H,3-4,17-20H2,1-2H3
InChIKeyKNRKVWORQFQYDR-UHFFFAOYSA-N
XLogP5.26
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-butyl-9-(4-methoxyphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide with MolForge

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Related Compounds

4-(butoxymethyl)-9-(4-tert-butyl-3-methylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 51359517
4-(phenoxymethyl)-9-(4-propan-2-ylphenoxy)-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 51359538
N-[4-(butoxymethyl)-2-butyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-9-yl]-N,4-dimethylbenzenesulfonamide
CID 51359556
4-(butoxymethyl)-9-fluoro-2-prop-2-ynyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 51359626
(4S)-9-fluoro-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 51359620
5-(phenylmethoxymethyl)-3-undecyl-1,3-oxazolidin-2-one
CID 2793780
(4S)-2-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)-9-pyrrolidin-1-yl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 51359528
(5S)-5-(phenylmethoxymethyl)-3-propan-2-yl-1,3-oxazolidin-2-one
CID 13339835
tert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 172861521
(3R)-2-[(4-methoxyphenyl)methyl]-3-(phenylmethoxymethyl)-3,4-dihydrothiazine 1,1-dioxide
CID 171991453
(5S)-3-phenyl-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 124582958
butyl 2-methyl-6-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 118024658

Frequently Asked Questions

What is the IUPAC name of 2-butyl-9-(4-methoxyphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 2-butyl-9-(4-methoxyphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 45479922) is 2-butyl-9-(4-methoxyphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 2-butyl-9-(4-methoxyphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 2-butyl-9-(4-methoxyphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is CCCCN1CC(COCc2ccccc2)Oc2cccc(Oc3ccc(OC)cc3)c2S1(=O)=O.
What is the InChIKey of 2-butyl-9-(4-methoxyphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is KNRKVWORQFQYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO6S/c1-3-4-17-28-18-24(20-32-19-21-9-6-5-7-10-21)34-26-12-8-11-25(27(26)35(28,29)30)33-23-15-13-22(31-2)14-16-23/h5-16,24H,3-4,17-20H2,1-2H3.
What are the key properties of 2-butyl-9-(4-methoxyphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
2-butyl-9-(4-methoxyphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 497.61 g/mol, XLogP of 5.26, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-9-(4-methoxyphenoxy)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 45479922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).