tert-butyl N-[8-(benzenesulfonylmethyl)-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]trideca-1,3-dien-4-yl]-N-methylcarbamate

C25H34N2O9S2 — CID 123873065

IUPACtert-butyl N-[8-(benzenesulfonylmethyl)-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]trideca-1,3-dien-4-yl]-N-methylcarbamate
SMILESCOC1(C)OC2=C3N=C(N(C)C(=O)OC(C)(C)C)SC3OC(CS(=O)(=O)c3ccccc3)C2OC1(C)OC
InChIInChI=1S/C25H34N2O9S2/c1-23(2,3)36-22(28)27(6)21-26-17-19-18(34-24(4,31-7)25(5,32-8)35-19)16(33-20(17)37-21)14-38(29,30)15-12-10-9-11-13-15/h9-13,16,18,20H,14H2,1-8H3
InChIKeyOXYTZLDHYUAZHR-UHFFFAOYSA-N
MW570.69 g/mol
LogP3.51
Rot. Bonds5

About tert-butyl N-[8-(benzenesulfonylmethyl)-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]trideca-1,3-dien-4-yl]-N-methylcarbamate

tert-butyl N-[8-(benzenesulfonylmethyl)-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]trideca-1,3-dien-4-yl]-N-methylcarbamate (PubChem CID 123873065) has the molecular formula C25H34N2O9S2 and a molecular weight of 570.69 g/mol. Its IUPAC name is tert-butyl N-[8-(benzenesulfonylmethyl)-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]trideca-1,3-dien-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[8-(benzenesulfonylmethyl)-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]trideca-1,3-dien-4-yl]-N-methylcarbamate
PubChem CID123873065
Molecular FormulaC25H34N2O9S2
Molecular Weight570.69 g/mol
Exact Mass570.17
IUPAC Nametert-butyl N-[8-(benzenesulfonylmethyl)-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]trideca-1,3-dien-4-yl]-N-methylcarbamate
SMILESCOC1(C)OC2=C3N=C(N(C)C(=O)OC(C)(C)C)SC3OC(CS(=O)(=O)c3ccccc3)C2OC1(C)OC
InChIInChI=1S/C25H34N2O9S2/c1-23(2,3)36-22(28)27(6)21-26-17-19-18(34-24(4,31-7)25(5,32-8)35-19)16(33-20(17)37-21)14-38(29,30)15-12-10-9-11-13-15/h9-13,16,18,20H,14H2,1-8H3
InChIKeyOXYTZLDHYUAZHR-UHFFFAOYSA-N
XLogP3.51
TPSA122.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[8-(benzenesulfonylmethyl)-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]trideca-1,3-dien-4-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-(benzenesulfonylmethyl)-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]trideca-1,3-dien-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[8-(benzenesulfonylmethyl)-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]trideca-1,3-dien-4-yl]-N-methylcarbamate (CID 123873065) is tert-butyl N-[8-(benzenesulfonylmethyl)-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]trideca-1,3-dien-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[8-(benzenesulfonylmethyl)-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]trideca-1,3-dien-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[8-(benzenesulfonylmethyl)-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]trideca-1,3-dien-4-yl]-N-methylcarbamate is COC1(C)OC2=C3N=C(N(C)C(=O)OC(C)(C)C)SC3OC(CS(=O)(=O)c3ccccc3)C2OC1(C)OC.
What is the InChIKey of tert-butyl N-[8-(benzenesulfonylmethyl)-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]trideca-1,3-dien-4-yl]-N-methylcarbamate?
The InChIKey is OXYTZLDHYUAZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O9S2/c1-23(2,3)36-22(28)27(6)21-26-17-19-18(34-24(4,31-7)25(5,32-8)35-19)16(33-20(17)37-21)14-38(29,30)15-12-10-9-11-13-15/h9-13,16,18,20H,14H2,1-8H3.
What are the key properties of tert-butyl N-[8-(benzenesulfonylmethyl)-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]trideca-1,3-dien-4-yl]-N-methylcarbamate?
tert-butyl N-[8-(benzenesulfonylmethyl)-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]trideca-1,3-dien-4-yl]-N-methylcarbamate has a molecular weight of 570.69 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-(benzenesulfonylmethyl)-11,12-dimethoxy-11,12-dimethyl-7,10,13-trioxa-5-thia-3-azatricyclo[7.4.0.02,6]trideca-1,3-dien-4-yl]-N-methylcarbamate is sourced from PubChem (CID 123873065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).