ethyl 10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxylate

C17H14N4O4S — CID 175730155

IUPACethyl 10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxylate
SMILESCCOC(=O)c1nc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]1
InChIInChI=1S/C17H14N4O4S/c1-2-25-17(22)15-19-13-10-18-16-12(14(13)20-15)8-9-21(16)26(23,24)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,19,20)
InChIKeyPDKBTGOXZUODHK-UHFFFAOYSA-N
MW370.39 g/mol
LogP2.33
Rot. Bonds4

About ethyl 10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxylate

ethyl 10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxylate (PubChem CID 175730155) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is ethyl 10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxylate
PubChem CID175730155
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC Nameethyl 10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxylate
SMILESCCOC(=O)c1nc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]1
InChIInChI=1S/C17H14N4O4S/c1-2-25-17(22)15-19-13-10-18-16-12(14(13)20-15)8-9-21(16)26(23,24)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,19,20)
InChIKeyPDKBTGOXZUODHK-UHFFFAOYSA-N
XLogP2.33
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxylate?
The IUPAC name of ethyl 10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxylate (CID 175730155) is ethyl 10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxylate.
What is the SMILES notation for ethyl 10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxylate?
The canonical SMILES for ethyl 10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxylate is CCOC(=O)c1nc2c(cnc3c2ccn3S(=O)(=O)c2ccccc2)[nH]1.
What is the InChIKey of ethyl 10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxylate?
The InChIKey is PDKBTGOXZUODHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S/c1-2-25-17(22)15-19-13-10-18-16-12(14(13)20-15)8-9-21(16)26(23,24)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,19,20).
What are the key properties of ethyl 10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxylate?
ethyl 10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxylate has a molecular weight of 370.39 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxylate is sourced from PubChem (CID 175730155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).