2-tert-butyl-N-(1,4-dioxepan-6-yl)-1,3-oxazole-5-sulfonamide

C12H20N2O5S — CID 166308541

IUPAC2-tert-butyl-N-(1,4-dioxepan-6-yl)-1,3-oxazole-5-sulfonamide
SMILESCC(C)(C)c1ncc(S(=O)(=O)NC2COCCOC2)o1
InChIInChI=1S/C12H20N2O5S/c1-12(2,3)11-13-6-10(19-11)20(15,16)14-9-7-17-4-5-18-8-9/h6,9,14H,4-5,7-8H2,1-3H3
InChIKeyWVNBMLGXTDQJJN-UHFFFAOYSA-N
MW304.37 g/mol
LogP0.67
Rot. Bonds3

About 2-tert-butyl-N-(1,4-dioxepan-6-yl)-1,3-oxazole-5-sulfonamide

2-tert-butyl-N-(1,4-dioxepan-6-yl)-1,3-oxazole-5-sulfonamide (PubChem CID 166308541) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-tert-butyl-N-(1,4-dioxepan-6-yl)-1,3-oxazole-5-sulfonamide.

Molecular Properties

Compound Name2-tert-butyl-N-(1,4-dioxepan-6-yl)-1,3-oxazole-5-sulfonamide
PubChem CID166308541
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name2-tert-butyl-N-(1,4-dioxepan-6-yl)-1,3-oxazole-5-sulfonamide
SMILESCC(C)(C)c1ncc(S(=O)(=O)NC2COCCOC2)o1
InChIInChI=1S/C12H20N2O5S/c1-12(2,3)11-13-6-10(19-11)20(15,16)14-9-7-17-4-5-18-8-9/h6,9,14H,4-5,7-8H2,1-3H3
InChIKeyWVNBMLGXTDQJJN-UHFFFAOYSA-N
XLogP0.67
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-tert-butyl-N-(1,2-diazaspiro[2.3]hex-1-en-5-yl)-1,3-oxazole-5-sulfonamide
CID 166308862
2-tert-butyl-N-[2-[(2R,3R)-3-methyloxolan-2-yl]ethyl]-1,3-oxazole-5-sulfonamide
CID 166308830
5-methyl-N-(oxan-3-yl)-1H-pyrazole-4-sulfonamide
CID 63361565
2-amino-N-(oxolan-3-yl)pyrimidine-5-sulfonamide
CID 80715221
2-(methylamino)-N-(oxan-3-yl)pyridine-3-sulfonamide
CID 63361997
5-tert-butyl-N-(oxolan-3-yl)pyrimidin-2-amine
CID 169018423
2-amino-4,5-dimethyl-N-(oxan-3-yl)benzenesulfonamide
CID 63360464
4-(ethylamino)-N-(oxolan-3-yl)pyridine-3-sulfonamide
CID 80714391
N-(oxan-3-yl)benzenesulfonamide
CID 63613851
5-chloro-6-(ethylamino)-N-[[(3R)-oxolan-3-yl]methyl]pyridine-3-sulfonamide
CID 164635829
5-bromo-N-(1,4-dioxepan-6-yl)pyrazin-2-amine
CID 131086158
6-cyano-N-(oxolan-3-yl)pyridine-3-sulfonamide
CID 113320215

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-(1,4-dioxepan-6-yl)-1,3-oxazole-5-sulfonamide?
The IUPAC name of 2-tert-butyl-N-(1,4-dioxepan-6-yl)-1,3-oxazole-5-sulfonamide (CID 166308541) is 2-tert-butyl-N-(1,4-dioxepan-6-yl)-1,3-oxazole-5-sulfonamide.
What is the SMILES notation for 2-tert-butyl-N-(1,4-dioxepan-6-yl)-1,3-oxazole-5-sulfonamide?
The canonical SMILES for 2-tert-butyl-N-(1,4-dioxepan-6-yl)-1,3-oxazole-5-sulfonamide is CC(C)(C)c1ncc(S(=O)(=O)NC2COCCOC2)o1.
What is the InChIKey of 2-tert-butyl-N-(1,4-dioxepan-6-yl)-1,3-oxazole-5-sulfonamide?
The InChIKey is WVNBMLGXTDQJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-12(2,3)11-13-6-10(19-11)20(15,16)14-9-7-17-4-5-18-8-9/h6,9,14H,4-5,7-8H2,1-3H3.
What are the key properties of 2-tert-butyl-N-(1,4-dioxepan-6-yl)-1,3-oxazole-5-sulfonamide?
2-tert-butyl-N-(1,4-dioxepan-6-yl)-1,3-oxazole-5-sulfonamide has a molecular weight of 304.37 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(1,4-dioxepan-6-yl)-1,3-oxazole-5-sulfonamide is sourced from PubChem (CID 166308541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).