tert-butyl 7-[3-(benzenesulfonamido)propyl]-5,6-dihydro-3aH-[1,3]dioxolo[4,5-b][1,4]oxazine-7a-carboxylate

C19H28N2O7S — CID 139939271

IUPACtert-butyl 7-[3-(benzenesulfonamido)propyl]-5,6-dihydro-3aH-[1,3]dioxolo[4,5-b][1,4]oxazine-7a-carboxylate
SMILESCC(C)(C)OC(=O)C12OCOC1OCCN2CCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H28N2O7S/c1-18(2,3)28-16(22)19-17(26-14-27-19)25-13-12-21(19)11-7-10-20-29(23,24)15-8-5-4-6-9-15/h4-6,8-9,17,20H,7,10-14H2,1-3H3
InChIKeyLZTVTENNJOWBPA-UHFFFAOYSA-N
MW428.51 g/mol
LogP1.06
Rot. Bonds7

About tert-butyl 7-[3-(benzenesulfonamido)propyl]-5,6-dihydro-3aH-[1,3]dioxolo[4,5-b][1,4]oxazine-7a-carboxylate

tert-butyl 7-[3-(benzenesulfonamido)propyl]-5,6-dihydro-3aH-[1,3]dioxolo[4,5-b][1,4]oxazine-7a-carboxylate (PubChem CID 139939271) has the molecular formula C19H28N2O7S and a molecular weight of 428.51 g/mol. Its IUPAC name is tert-butyl 7-[3-(benzenesulfonamido)propyl]-5,6-dihydro-3aH-[1,3]dioxolo[4,5-b][1,4]oxazine-7a-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-(benzenesulfonamido)propyl]-5,6-dihydro-3aH-[1,3]dioxolo[4,5-b][1,4]oxazine-7a-carboxylate
PubChem CID139939271
Molecular FormulaC19H28N2O7S
Molecular Weight428.51 g/mol
Exact Mass428.16
IUPAC Nametert-butyl 7-[3-(benzenesulfonamido)propyl]-5,6-dihydro-3aH-[1,3]dioxolo[4,5-b][1,4]oxazine-7a-carboxylate
SMILESCC(C)(C)OC(=O)C12OCOC1OCCN2CCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H28N2O7S/c1-18(2,3)28-16(22)19-17(26-14-27-19)25-13-12-21(19)11-7-10-20-29(23,24)15-8-5-4-6-9-15/h4-6,8-9,17,20H,7,10-14H2,1-3H3
InChIKeyLZTVTENNJOWBPA-UHFFFAOYSA-N
XLogP1.06
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-(benzenesulfonamido)propyl]-5,6-dihydro-3aH-[1,3]dioxolo[4,5-b][1,4]oxazine-7a-carboxylate?
The IUPAC name of tert-butyl 7-[3-(benzenesulfonamido)propyl]-5,6-dihydro-3aH-[1,3]dioxolo[4,5-b][1,4]oxazine-7a-carboxylate (CID 139939271) is tert-butyl 7-[3-(benzenesulfonamido)propyl]-5,6-dihydro-3aH-[1,3]dioxolo[4,5-b][1,4]oxazine-7a-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-(benzenesulfonamido)propyl]-5,6-dihydro-3aH-[1,3]dioxolo[4,5-b][1,4]oxazine-7a-carboxylate?
The canonical SMILES for tert-butyl 7-[3-(benzenesulfonamido)propyl]-5,6-dihydro-3aH-[1,3]dioxolo[4,5-b][1,4]oxazine-7a-carboxylate is CC(C)(C)OC(=O)C12OCOC1OCCN2CCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 7-[3-(benzenesulfonamido)propyl]-5,6-dihydro-3aH-[1,3]dioxolo[4,5-b][1,4]oxazine-7a-carboxylate?
The InChIKey is LZTVTENNJOWBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O7S/c1-18(2,3)28-16(22)19-17(26-14-27-19)25-13-12-21(19)11-7-10-20-29(23,24)15-8-5-4-6-9-15/h4-6,8-9,17,20H,7,10-14H2,1-3H3.
What are the key properties of tert-butyl 7-[3-(benzenesulfonamido)propyl]-5,6-dihydro-3aH-[1,3]dioxolo[4,5-b][1,4]oxazine-7a-carboxylate?
tert-butyl 7-[3-(benzenesulfonamido)propyl]-5,6-dihydro-3aH-[1,3]dioxolo[4,5-b][1,4]oxazine-7a-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-(benzenesulfonamido)propyl]-5,6-dihydro-3aH-[1,3]dioxolo[4,5-b][1,4]oxazine-7a-carboxylate is sourced from PubChem (CID 139939271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).