4-cyclododecyl-1,2λ6,3-benzoxathiazine 2,2-dioxide

C19H27NO3S — CID 176891851

IUPAC4-cyclododecyl-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)N=C(C2CCCCCCCCCCC2)c2ccccc2O1
InChIInChI=1S/C19H27NO3S/c21-24(22)20-19(17-14-10-11-15-18(17)23-24)16-12-8-6-4-2-1-3-5-7-9-13-16/h10-11,14-16H,1-9,12-13H2
InChIKeyVUBVFZKIEYWYIZ-UHFFFAOYSA-N
MW349.50 g/mol
LogP5.03
Rot. Bonds1

About 4-cyclododecyl-1,2λ6,3-benzoxathiazine 2,2-dioxide

4-cyclododecyl-1,2λ6,3-benzoxathiazine 2,2-dioxide (PubChem CID 176891851) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 4-cyclododecyl-1,2λ6,3-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name4-cyclododecyl-1,2λ6,3-benzoxathiazine 2,2-dioxide
PubChem CID176891851
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name4-cyclododecyl-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESO=S1(=O)N=C(C2CCCCCCCCCCC2)c2ccccc2O1
InChIInChI=1S/C19H27NO3S/c21-24(22)20-19(17-14-10-11-15-18(17)23-24)16-12-8-6-4-2-1-3-5-7-9-13-16/h10-11,14-16H,1-9,12-13H2
InChIKeyVUBVFZKIEYWYIZ-UHFFFAOYSA-N
XLogP5.03
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyclohexyl-1,2λ6,3-benzoxathiazine 2,2-dioxide
CID 176891857
3-cycloheptyl-1-benzothiophene 1,1-dioxide
CID 173079688
2-(5-cycloheptyl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 81436210
(3-cyclohexyl-1,1-dioxo-1,2-benzothiazol-6-yl) sulfamate
CID 23117148
2-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)aniline
CID 62075542
5-(2-cycloheptylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117459601
1-piperidin-4-yl-3H-isoquinolin-4-one
CID 58188833
2-cyclododecylphenol
CID 22381643
2-cyclododecylnaphthalene-1,4-dione
CID 142748981
2-chloro-3,4-dihydro-2H-1-benzoxepin-5-one
CID 15851366
2-cyclopentyl-5-phenyl-1,3,4-oxadiazole
CID 83382259
(4E)-2-cyclohexyl-4-(3-cyclohexyl-4-oxonaphthalen-1-ylidene)naphthalen-1-one
CID 59920429

Frequently Asked Questions

What is the IUPAC name of 4-cyclododecyl-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The IUPAC name of 4-cyclododecyl-1,2λ6,3-benzoxathiazine 2,2-dioxide (CID 176891851) is 4-cyclododecyl-1,2λ6,3-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 4-cyclododecyl-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 4-cyclododecyl-1,2λ6,3-benzoxathiazine 2,2-dioxide is O=S1(=O)N=C(C2CCCCCCCCCCC2)c2ccccc2O1.
What is the InChIKey of 4-cyclododecyl-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The InChIKey is VUBVFZKIEYWYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c21-24(22)20-19(17-14-10-11-15-18(17)23-24)16-12-8-6-4-2-1-3-5-7-9-13-16/h10-11,14-16H,1-9,12-13H2.
What are the key properties of 4-cyclododecyl-1,2λ6,3-benzoxathiazine 2,2-dioxide?
4-cyclododecyl-1,2λ6,3-benzoxathiazine 2,2-dioxide has a molecular weight of 349.50 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclododecyl-1,2λ6,3-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 176891851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).