15-chloro-5-ethylsulfonyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

C14H12ClN5O2S — CID 46882150

IUPAC15-chloro-5-ethylsulfonyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCCS(=O)(=O)c1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2
InChIInChI=1S/C14H12ClN5O2S/c1-2-23(21,22)14-12-6-20-13(16-7-18-20)10-5-9(15)3-4-11(10)19(12)8-17-14/h3-5,7-8H,2,6H2,1H3
InChIKeyNBFQPNLHASJVCL-UHFFFAOYSA-N
MW349.80 g/mol
LogP1.94
Rot. Bonds2

About 15-chloro-5-ethylsulfonyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

15-chloro-5-ethylsulfonyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (PubChem CID 46882150) has the molecular formula C14H12ClN5O2S and a molecular weight of 349.80 g/mol. Its IUPAC name is 15-chloro-5-ethylsulfonyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

Molecular Properties

Compound Name15-chloro-5-ethylsulfonyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID46882150
Molecular FormulaC14H12ClN5O2S
Molecular Weight349.80 g/mol
Exact Mass349.04
IUPAC Name15-chloro-5-ethylsulfonyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCCS(=O)(=O)c1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2
InChIInChI=1S/C14H12ClN5O2S/c1-2-23(21,22)14-12-6-20-13(16-7-18-20)10-5-9(15)3-4-11(10)19(12)8-17-14/h3-5,7-8H,2,6H2,1H3
InChIKeyNBFQPNLHASJVCL-UHFFFAOYSA-N
XLogP1.94
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 15-chloro-5-ethylsulfonyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-chloro-5-ethylsulfonyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The IUPAC name of 15-chloro-5-ethylsulfonyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 46882150) is 15-chloro-5-ethylsulfonyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.
What is the SMILES notation for 15-chloro-5-ethylsulfonyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The canonical SMILES for 15-chloro-5-ethylsulfonyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is CCS(=O)(=O)c1ncn2c1Cn1ncnc1-c1cc(Cl)ccc1-2.
What is the InChIKey of 15-chloro-5-ethylsulfonyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The InChIKey is NBFQPNLHASJVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2S/c1-2-23(21,22)14-12-6-20-13(16-7-18-20)10-5-9(15)3-4-11(10)19(12)8-17-14/h3-5,7-8H,2,6H2,1H3.
What are the key properties of 15-chloro-5-ethylsulfonyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
15-chloro-5-ethylsulfonyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene has a molecular weight of 349.80 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-5-ethylsulfonyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is sourced from PubChem (CID 46882150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).