N-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide

C18H22N6O2S — CID 135936812

IUPACN-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide
SMILESO=S(=O)(NC12CCC(c3nnc4cnc5[nH]ccc5n34)(CC1)CC2)C1CC1
InChIInChI=1S/C18H22N6O2S/c25-27(26,12-1-2-12)23-18-7-4-17(5-8-18,6-9-18)16-22-21-14-11-20-15-13(24(14)16)3-10-19-15/h3,10-12,19,23H,1-2,4-9H2
InChIKeyWTNQUKSGIJHWKG-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.03
Rot. Bonds4

About N-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide

N-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide (PubChem CID 135936812) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide
PubChem CID135936812
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC NameN-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide
SMILESO=S(=O)(NC12CCC(c3nnc4cnc5[nH]ccc5n34)(CC1)CC2)C1CC1
InChIInChI=1S/C18H22N6O2S/c25-27(26,12-1-2-12)23-18-7-4-17(5-8-18,6-9-18)16-22-21-14-11-20-15-13(24(14)16)3-10-19-15/h3,10-12,19,23H,1-2,4-9H2
InChIKeyWTNQUKSGIJHWKG-UHFFFAOYSA-N
XLogP2.03
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide?
The IUPAC name of N-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide (CID 135936812) is N-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide?
The canonical SMILES for N-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide is O=S(=O)(NC12CCC(c3nnc4cnc5[nH]ccc5n34)(CC1)CC2)C1CC1.
What is the InChIKey of N-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide?
The InChIKey is WTNQUKSGIJHWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S/c25-27(26,12-1-2-12)23-18-7-4-17(5-8-18,6-9-18)16-22-21-14-11-20-15-13(24(14)16)3-10-19-15/h3,10-12,19,23H,1-2,4-9H2.
What are the key properties of N-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide?
N-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide has a molecular weight of 386.48 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-1-bicyclo[2.2.2]octanyl]cyclopropanesulfonamide is sourced from PubChem (CID 135936812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).