tert-butyl (NE)-N-[(1S,2S,4S,6R,9S)-11,11-dimethyl-9-(sulfamoyloxymethyl)-3,5,8,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecan-4-ylidene]carbamate

C14H24N2O10S2 — CID 10623153

IUPACtert-butyl (NE)-N-[(1S,2S,4S,6R,9S)-11,11-dimethyl-9-(sulfamoyloxymethyl)-3,5,8,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecan-4-ylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=[S@@]1/O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C14H24N2O10S2/c1-12(2,3)23-11(17)16-27-24-8-6-20-14(7-21-28(15,18)19)10(9(8)25-27)22-13(4,5)26-14/h8-10H,6-7H2,1-5H3,(H2,15,18,19)/t8-,9-,10+,14+,27+/m1/s1
InChIKeyUCWKJHYBNHZGEL-FEXSDUAOSA-N
MW444.48 g/mol
LogP0.44
Rot. Bonds3

About tert-butyl (NE)-N-[(1S,2S,4S,6R,9S)-11,11-dimethyl-9-(sulfamoyloxymethyl)-3,5,8,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecan-4-ylidene]carbamate

tert-butyl (NE)-N-[(1S,2S,4S,6R,9S)-11,11-dimethyl-9-(sulfamoyloxymethyl)-3,5,8,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecan-4-ylidene]carbamate (PubChem CID 10623153) has the molecular formula C14H24N2O10S2 and a molecular weight of 444.48 g/mol. Its IUPAC name is tert-butyl (NE)-N-[(1S,2S,4S,6R,9S)-11,11-dimethyl-9-(sulfamoyloxymethyl)-3,5,8,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecan-4-ylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[(1S,2S,4S,6R,9S)-11,11-dimethyl-9-(sulfamoyloxymethyl)-3,5,8,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecan-4-ylidene]carbamate
PubChem CID10623153
Molecular FormulaC14H24N2O10S2
Molecular Weight444.48 g/mol
Exact Mass444.09
IUPAC Nametert-butyl (NE)-N-[(1S,2S,4S,6R,9S)-11,11-dimethyl-9-(sulfamoyloxymethyl)-3,5,8,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecan-4-ylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=[S@@]1/O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C14H24N2O10S2/c1-12(2,3)23-11(17)16-27-24-8-6-20-14(7-21-28(15,18)19)10(9(8)25-27)22-13(4,5)26-14/h8-10H,6-7H2,1-5H3,(H2,15,18,19)/t8-,9-,10+,14+,27+/m1/s1
InChIKeyUCWKJHYBNHZGEL-FEXSDUAOSA-N
XLogP0.44
TPSA154.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (NE)-N-[(1S,2S,4S,6R,9S)-11,11-dimethyl-9-(sulfamoyloxymethyl)-3,5,8,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecan-4-ylidene]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[(1S,2S,4S,6R,9S)-11,11-dimethyl-9-(sulfamoyloxymethyl)-3,5,8,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecan-4-ylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[(1S,2S,4S,6R,9S)-11,11-dimethyl-9-(sulfamoyloxymethyl)-3,5,8,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecan-4-ylidene]carbamate (CID 10623153) is tert-butyl (NE)-N-[(1S,2S,4S,6R,9S)-11,11-dimethyl-9-(sulfamoyloxymethyl)-3,5,8,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecan-4-ylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[(1S,2S,4S,6R,9S)-11,11-dimethyl-9-(sulfamoyloxymethyl)-3,5,8,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecan-4-ylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[(1S,2S,4S,6R,9S)-11,11-dimethyl-9-(sulfamoyloxymethyl)-3,5,8,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecan-4-ylidene]carbamate is CC(C)(C)OC(=O)/N=[S@@]1/O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of tert-butyl (NE)-N-[(1S,2S,4S,6R,9S)-11,11-dimethyl-9-(sulfamoyloxymethyl)-3,5,8,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecan-4-ylidene]carbamate?
The InChIKey is UCWKJHYBNHZGEL-FEXSDUAOSA-N. The full InChI is InChI=1S/C14H24N2O10S2/c1-12(2,3)23-11(17)16-27-24-8-6-20-14(7-21-28(15,18)19)10(9(8)25-27)22-13(4,5)26-14/h8-10H,6-7H2,1-5H3,(H2,15,18,19)/t8-,9-,10+,14+,27+/m1/s1.
What are the key properties of tert-butyl (NE)-N-[(1S,2S,4S,6R,9S)-11,11-dimethyl-9-(sulfamoyloxymethyl)-3,5,8,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecan-4-ylidene]carbamate?
tert-butyl (NE)-N-[(1S,2S,4S,6R,9S)-11,11-dimethyl-9-(sulfamoyloxymethyl)-3,5,8,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecan-4-ylidene]carbamate has a molecular weight of 444.48 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[(1S,2S,4S,6R,9S)-11,11-dimethyl-9-(sulfamoyloxymethyl)-3,5,8,10,12-pentaoxa-4λ4-thiatricyclo[7.3.0.02,6]dodecan-4-ylidene]carbamate is sourced from PubChem (CID 10623153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).